(9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-N-(cyclopropylmethyl)-8-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-[2-(dimethylamino)-2-oxoethyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-(5-hydroxypentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C77H89F3N24O11 — CID 158197157

About (9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-N-(cyclopropylmethyl)-8-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-[2-(dimethylamino)-2-oxoethyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-(5-hydroxypentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-N-(cyclopropylmethyl)-8-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-[2-(dimethylamino)-2-oxoethyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-(5-hydroxypentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 158197157) has the molecular formula C77H89F3N24O11 and a molecular weight of 1583.71 g/mol. Its IUPAC name is (9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-N-(cyclopropylmethyl)-8-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-[2-(dimethylamino)-2-oxoethyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-(5-hydroxypentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-N-(cyclopropylmethyl)-8-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-[2-(dimethylamino)-2-oxoethyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-(5-hydroxypentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 158197157
• Molecular Formula: C77H89F3N24O11
• Molecular Weight: 1583.71 g/mol
• Exact Mass: 1582.71
• IUPAC Name: (9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-N-(cyclopropylmethyl)-8-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-[2-(dimethylamino)-2-oxoethyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-(5-hydroxypentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)NCC(=O)N(C)C)[C@H]1CCN2C1)C(F)(F)F.Cn1cccc(NC(=O)N2c3nc(C(=O)NC4CC4)ccc3N3CC[C@H]2C3)c1=O.O=C(CCCCO)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.O=C(NCC1CC1)c1ccc2c(n1)N(C(=O)Nc1ccncn1)[C@H]1CCN2C1
• InChI: InChI=1S/C20H22N6O3.C20H23N5O3.C19H21N7O2.C18H23F3N6O3/c1-24-9-2-3-15(19(24)28)23-20(29)26-13-8-10-25(11-13)16-7-6-14(22-17(16)26)18(27)21-12-4-5-12;26-12-4-2-5-17(27)15-7-8-16-19(22-15)25(14-9-11-24(16)13-14)20(28)23-18-6-1-3-10-21-18;27-18(21-9-12-1-2-12)14-3-4-15-17(23-14)26(13-6-8-25(15)10-13)19(28)24-16-5-7-20-11-22-16;1-10(18(19,20)21)23-16(29)12-4-5-13-15(24-12)27(11-6-7-26(13)9-11)17(30)22-8-14(28)25(2)3/h2-3,6-7,9,12-13H,4-5,8,10-11H2,1H3,(H,21,27)(H,23,29);1,3,6-8,10,14,26H,2,4-5,9,11-13H2,(H,21,23,28);3-5,7,11-13H,1-2,6,8-10H2,(H,21,27)(H,20,22,24,28);4-5,10-11H,6-9H2,1-3H3,(H,22,30)(H,23,29)/t13-;14-;13-;10-,11+/m0001/s1
• InChIKey: GAMBKKDWATZBSH-OETLLMOISA-N
• XLogP: 6.36
• TPSA: 399.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1583.71
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-N-(cyclopropylmethyl)-8-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-[2-(dimethylamino)-2-oxoethyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-(5-hydroxypentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-N-(cyclopropylmethyl)-8-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-[2-(dimethylamino)-2-oxoethyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-(5-hydroxypentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 158197157) is (9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-N-(cyclopropylmethyl)-8-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-[2-(dimethylamino)-2-oxoethyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-(5-hydroxypentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-N-(cyclopropylmethyl)-8-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-[2-(dimethylamino)-2-oxoethyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-(5-hydroxypentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-N-(cyclopropylmethyl)-8-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-[2-(dimethylamino)-2-oxoethyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-(5-hydroxypentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)NCC(=O)N(C)C)[C@H]1CCN2C1)C(F)(F)F.Cn1cccc(NC(=O)N2c3nc(C(=O)NC4CC4)ccc3N3CC[C@H]2C3)c1=O.O=C(CCCCO)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.O=C(NCC1CC1)c1ccc2c(n1)N(C(=O)Nc1ccncn1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-N-(cyclopropylmethyl)-8-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-[2-(dimethylamino)-2-oxoethyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-(5-hydroxypentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is GAMBKKDWATZBSH-OETLLMOISA-N. The full InChI is InChI=1S/C20H22N6O3.C20H23N5O3.C19H21N7O2.C18H23F3N6O3/c1-24-9-2-3-15(19(24)28)23-20(29)26-13-8-10-25(11-13)16-7-6-14(22-17(16)26)18(27)21-12-4-5-12;26-12-4-2-5-17(27)15-7-8-16-19(22-15)25(14-9-11-24(16)13-14)20(28)23-18-6-1-3-10-21-18;27-18(21-9-12-1-2-12)14-3-4-15-17(23-14)26(13-6-8-25(15)10-13)19(28)24-16-5-7-20-11-22-16;1-10(18(19,20)21)23-16(29)12-4-5-13-15(24-12)27(11-6-7-26(13)9-11)17(30)22-8-14(28)25(2)3/h2-3,6-7,9,12-13H,4-5,8,10-11H2,1H3,(H,21,27)(H,23,29);1,3,6-8,10,14,26H,2,4-5,9,11-13H2,(H,21,23,28);3-5,7,11-13H,1-2,6,8-10H2,(H,21,27)(H,20,22,24,28);4-5,10-11H,6-9H2,1-3H3,(H,22,30)(H,23,29)/t13-;14-;13-;10-,11+/m0001/s1.

What are the key properties of (9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-N-(cyclopropylmethyl)-8-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-[2-(dimethylamino)-2-oxoethyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-(5-hydroxypentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-N-(cyclopropylmethyl)-8-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-[2-(dimethylamino)-2-oxoethyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-(5-hydroxypentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1583.71 g/mol, XLogP of 6.36, 17 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-N-(cyclopropylmethyl)-8-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-[2-(dimethylamino)-2-oxoethyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-(5-hydroxypentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 158197157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).