(9S)-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(5-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C22H29N7O — CID 118969139

IUPAC(9S)-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(5-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cncc(NC(=O)N2c3nc(N4CC[C@H](N(C)C)C4)ccc3N3CC[C@H]2C3)c1
InChIInChI=1S/C22H29N7O/c1-15-10-16(12-23-11-15)24-22(30)29-18-7-8-27(14-18)19-4-5-20(25-21(19)29)28-9-6-17(13-28)26(2)3/h4-5,10-12,17-18H,6-9,13-14H2,1-3H3,(H,24,30)/t17-,18-/m0/s1
InChIKeyGVDOQGJZMDGNFL-ROUUACIJSA-N
MW407.52 g/mol
LogP2.56
Rot. Bonds3

About (9S)-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(5-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(5-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969139) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is (9S)-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(5-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(5-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969139
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC Name(9S)-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(5-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cncc(NC(=O)N2c3nc(N4CC[C@H](N(C)C)C4)ccc3N3CC[C@H]2C3)c1
InChIInChI=1S/C22H29N7O/c1-15-10-16(12-23-11-15)24-22(30)29-18-7-8-27(14-18)19-4-5-20(25-21(19)29)28-9-6-17(13-28)26(2)3/h4-5,10-12,17-18H,6-9,13-14H2,1-3H3,(H,24,30)/t17-,18-/m0/s1
InChIKeyGVDOQGJZMDGNFL-ROUUACIJSA-N
XLogP2.56
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(9S)-N-(2,6-dimethyl-4-pyridinyl)-5-(3-methylpiperidin-1-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 158229199
N-(5-bromo-3-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 148989448
(4R)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-N-pyridin-3-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124846
(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118974373
(9S)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969048
(9S)-5-(5-fluoro-3-pyridinyl)-N-[5-(1,3-oxazol-5-yl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969467
(9R)-N-pyrazin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 130437182
(9S)-N-(5-fluoro-3-pyridinyl)-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969173
(9R)-5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118124603
(9S)-4-bromo-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 121350466
(9S)-5-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-N-pyridin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 130433459
(9R)-N-pyrimidin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 130437407

Frequently Asked Questions

What is the IUPAC name of (9S)-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(5-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(5-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969139) is (9S)-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(5-methyl-3-pyridinyl)-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(5-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(5-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1cncc(NC(=O)N2c3nc(N4CC[C@H](N(C)C)C4)ccc3N3CC[C@H]2C3)c1.
What is the InChIKey of (9S)-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(5-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is GVDOQGJZMDGNFL-ROUUACIJSA-N. The full InChI is InChI=1S/C22H29N7O/c1-15-10-16(12-23-11-15)24-22(30)29-18-7-8-27(14-18)19-4-5-20(25-21(19)29)28-9-6-17(13-28)26(2)3/h4-5,10-12,17-18H,6-9,13-14H2,1-3H3,(H,24,30)/t17-,18-/m0/s1.
What are the key properties of (9S)-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(5-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(5-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(5-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).