(9S)-5-N-cyclopropyl-8-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide

C18H21N7O2 — CID 121352516

IUPAC(9S)-5-N-cyclopropyl-8-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
SMILESO=C(NC1CC1)C1C=CC2=C(N1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1
InChIInChI=1S/C18H21N7O2/c26-17(21-11-1-2-11)13-3-4-14-16(22-13)25(12-5-8-24(14)10-12)18(27)23-15-9-19-6-7-20-15/h3-4,6-7,9,11-13,22H,1-2,5,8,10H2,(H,21,26)(H,20,23,27)/t12-,13?/m0/s1
InChIKeyCQKVRVWCGQVKPO-UEWDXFNNSA-N
MW367.41 g/mol
LogP0.37
Rot. Bonds3

About (9S)-5-N-cyclopropyl-8-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide

(9S)-5-N-cyclopropyl-8-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide (PubChem CID 121352516) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is (9S)-5-N-cyclopropyl-8-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-5-N-cyclopropyl-8-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
PubChem CID121352516
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name(9S)-5-N-cyclopropyl-8-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
SMILESO=C(NC1CC1)C1C=CC2=C(N1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1
InChIInChI=1S/C18H21N7O2/c26-17(21-11-1-2-11)13-3-4-14-16(22-13)25(12-5-8-24(14)10-12)18(27)23-15-9-19-6-7-20-15/h3-4,6-7,9,11-13,22H,1-2,5,8,10H2,(H,21,26)(H,20,23,27)/t12-,13?/m0/s1
InChIKeyCQKVRVWCGQVKPO-UEWDXFNNSA-N
XLogP0.37
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

8-N-(4-cyano-2-pyridinyl)-5-N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
CID 155001580
5-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
CID 121352223
(9S)-8-N-(4-bromo-2-pyridinyl)-5-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
CID 121352469
(9S)-8-N-[4-(methylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
CID 121352702
8-N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
CID 121352331
8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-prop-2-enyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
CID 121352321
(9S)-8-N-(1H-pyrazol-5-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
CID 121352201
(9S)-5-N-(cyclopropylmethyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
CID 121352735
N-pyrazin-2-yl-5-(1H-pyrazol-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 140675848
(9R)-5-[2-(methylamino)-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 163685224
(9S)-5-(2-methylpiperazin-1-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107281
(9S)-5-(6-ethyl-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107090

Frequently Asked Questions

What is the IUPAC name of (9S)-5-N-cyclopropyl-8-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
The IUPAC name of (9S)-5-N-cyclopropyl-8-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide (CID 121352516) is (9S)-5-N-cyclopropyl-8-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-5-N-cyclopropyl-8-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
The canonical SMILES for (9S)-5-N-cyclopropyl-8-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide is O=C(NC1CC1)C1C=CC2=C(N1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1.
What is the InChIKey of (9S)-5-N-cyclopropyl-8-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
The InChIKey is CQKVRVWCGQVKPO-UEWDXFNNSA-N. The full InChI is InChI=1S/C18H21N7O2/c26-17(21-11-1-2-11)13-3-4-14-16(22-13)25(12-5-8-24(14)10-12)18(27)23-15-9-19-6-7-20-15/h3-4,6-7,9,11-13,22H,1-2,5,8,10H2,(H,21,26)(H,20,23,27)/t12-,13?/m0/s1.
What are the key properties of (9S)-5-N-cyclopropyl-8-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
(9S)-5-N-cyclopropyl-8-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide has a molecular weight of 367.41 g/mol, XLogP of 0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-N-cyclopropyl-8-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide is sourced from PubChem (CID 121352516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).