(9S)-5-(3-cyclopropylpropanoyl)-N-(4-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-methylpyridin-2-amine;phenyl (9S)-5-(3-cyclopropylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate

C50H56N10O5 — CID 161274038

About (9S)-5-(3-cyclopropylpropanoyl)-N-(4-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-methylpyridin-2-amine;phenyl (9S)-5-(3-cyclopropylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate

(9S)-5-(3-cyclopropylpropanoyl)-N-(4-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-methylpyridin-2-amine;phenyl (9S)-5-(3-cyclopropylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate (PubChem CID 161274038) has the molecular formula C50H56N10O5 and a molecular weight of 877.06 g/mol. Its IUPAC name is (9S)-5-(3-cyclopropylpropanoyl)-N-(4-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-methylpyridin-2-amine;phenyl (9S)-5-(3-cyclopropylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate.

Molecular Properties

• Compound Name: (9S)-5-(3-cyclopropylpropanoyl)-N-(4-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-methylpyridin-2-amine;phenyl (9S)-5-(3-cyclopropylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
• PubChem CID: 161274038
• Molecular Formula: C50H56N10O5
• Molecular Weight: 877.06 g/mol
• Exact Mass: 876.44
• IUPAC Name: (9S)-5-(3-cyclopropylpropanoyl)-N-(4-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-methylpyridin-2-amine;phenyl (9S)-5-(3-cyclopropylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
• SMILES: Cc1ccnc(N)c1.Cc1ccnc(NC(=O)N2c3nc(C(=O)CCC4CC4)ccc3N3CC[C@H]2C3)c1.O=C(CCC1CC1)c1ccc2c(n1)N(C(=O)Oc1ccccc1)[C@H]1CCN2C1
• InChI: InChI=1S/C22H25N5O2.C22H23N3O3.C6H8N2/c1-14-8-10-23-20(12-14)25-22(29)27-16-9-11-26(13-16)18-6-5-17(24-21(18)27)19(28)7-4-15-2-3-15;26-20(11-8-15-6-7-15)18-9-10-19-21(23-18)25(16-12-13-24(19)14-16)22(27)28-17-4-2-1-3-5-17;1-5-2-3-8-6(7)4-5/h5-6,8,10,12,15-16H,2-4,7,9,11,13H2,1H3,(H,23,25,29);1-5,9-10,15-16H,6-8,11-14H2;2-4H,1H3,(H2,7,8)/t2*16-;/m00./s1
• InChIKey: VEEUSHWYUBGYEB-WUBQCMAVSA-N
• XLogP: 8.81
• TPSA: 180.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.06
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (9S)-5-(3-cyclopropylpropanoyl)-N-(4-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-methylpyridin-2-amine;phenyl (9S)-5-(3-cyclopropylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?

The IUPAC name of (9S)-5-(3-cyclopropylpropanoyl)-N-(4-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-methylpyridin-2-amine;phenyl (9S)-5-(3-cyclopropylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate (CID 161274038) is (9S)-5-(3-cyclopropylpropanoyl)-N-(4-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-methylpyridin-2-amine;phenyl (9S)-5-(3-cyclopropylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate.

What is the SMILES notation for (9S)-5-(3-cyclopropylpropanoyl)-N-(4-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-methylpyridin-2-amine;phenyl (9S)-5-(3-cyclopropylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?

The canonical SMILES for (9S)-5-(3-cyclopropylpropanoyl)-N-(4-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-methylpyridin-2-amine;phenyl (9S)-5-(3-cyclopropylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate is Cc1ccnc(N)c1.Cc1ccnc(NC(=O)N2c3nc(C(=O)CCC4CC4)ccc3N3CC[C@H]2C3)c1.O=C(CCC1CC1)c1ccc2c(n1)N(C(=O)Oc1ccccc1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-5-(3-cyclopropylpropanoyl)-N-(4-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-methylpyridin-2-amine;phenyl (9S)-5-(3-cyclopropylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?

The InChIKey is VEEUSHWYUBGYEB-WUBQCMAVSA-N. The full InChI is InChI=1S/C22H25N5O2.C22H23N3O3.C6H8N2/c1-14-8-10-23-20(12-14)25-22(29)27-16-9-11-26(13-16)18-6-5-17(24-21(18)27)19(28)7-4-15-2-3-15;26-20(11-8-15-6-7-15)18-9-10-19-21(23-18)25(16-12-13-24(19)14-16)22(27)28-17-4-2-1-3-5-17;1-5-2-3-8-6(7)4-5/h5-6,8,10,12,15-16H,2-4,7,9,11,13H2,1H3,(H,23,25,29);1-5,9-10,15-16H,6-8,11-14H2;2-4H,1H3,(H2,7,8)/t2*16-;/m00./s1.

What are the key properties of (9S)-5-(3-cyclopropylpropanoyl)-N-(4-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-methylpyridin-2-amine;phenyl (9S)-5-(3-cyclopropylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?

(9S)-5-(3-cyclopropylpropanoyl)-N-(4-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-methylpyridin-2-amine;phenyl (9S)-5-(3-cyclopropylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate has a molecular weight of 877.06 g/mol, XLogP of 8.81, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-(3-cyclopropylpropanoyl)-N-(4-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-methylpyridin-2-amine;phenyl (9S)-5-(3-cyclopropylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate is sourced from PubChem (CID 161274038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).