(3R,4R)-7-(5-tert-butyl-3-pyridinyl)-3,4-dimethyl-N-pyridin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

C25H30N6O — CID 118125204

IUPAC(3R,4R)-7-(5-tert-butyl-3-pyridinyl)-3,4-dimethyl-N-pyridin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESC[C@@H]1CNc2ccc(-c3cncc(C(C)(C)C)c3)nc2N(C(=O)Nc2ccccn2)[C@@H]1C
InChIInChI=1S/C25H30N6O/c1-16-13-28-21-10-9-20(18-12-19(15-26-14-18)25(3,4)5)29-23(21)31(17(16)2)24(32)30-22-8-6-7-11-27-22/h6-12,14-17,28H,13H2,1-5H3,(H,27,30,32)/t16-,17-/m1/s1
InChIKeyOAVDUMLDQGNUID-IAGOWNOFSA-N
MW430.56 g/mol
LogP5.32
Rot. Bonds2

About (3R,4R)-7-(5-tert-butyl-3-pyridinyl)-3,4-dimethyl-N-pyridin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

(3R,4R)-7-(5-tert-butyl-3-pyridinyl)-3,4-dimethyl-N-pyridin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 118125204) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is (3R,4R)-7-(5-tert-butyl-3-pyridinyl)-3,4-dimethyl-N-pyridin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound Name(3R,4R)-7-(5-tert-butyl-3-pyridinyl)-3,4-dimethyl-N-pyridin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
PubChem CID118125204
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name(3R,4R)-7-(5-tert-butyl-3-pyridinyl)-3,4-dimethyl-N-pyridin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESC[C@@H]1CNc2ccc(-c3cncc(C(C)(C)C)c3)nc2N(C(=O)Nc2ccccn2)[C@@H]1C
InChIInChI=1S/C25H30N6O/c1-16-13-28-21-10-9-20(18-12-19(15-26-14-18)25(3,4)5)29-23(21)31(17(16)2)24(32)30-22-8-6-7-11-27-22/h6-12,14-17,28H,13H2,1-5H3,(H,27,30,32)/t16-,17-/m1/s1
InChIKeyOAVDUMLDQGNUID-IAGOWNOFSA-N
XLogP5.32
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.56
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-7-(5-tert-butyl-3-pyridinyl)-3,4-dimethyl-N-pyridin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide with MolForge

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Related Compounds

(4R)-4-methyl-7-phenyl-N-pyridin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125294
(4R)-4-methyl-7-(5-methyl-3-pyridinyl)-N-pyrimidin-4-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124863
(4R)-4-methyl-N-quinoxalin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124707
(4R)-4-hydroxy-N-pyridazin-3-yl-9-[5-(trifluoromethyl)-3-pyridinyl]-6,8-diazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide
CID 130437134
(4R)-7-(3-cyanophenyl)-4-methyl-N-pyrazin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124808
N-pyrazin-2-yl-2-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide
CID 118125010
(5S)-9-[6-(dimethylamino)-3-pyridinyl]-N-pyridin-2-yl-2,6,8-triazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide
CID 130436578
(9S)-5-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121350702
(4R)-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118133077
(4S)-N-(4,5-dimethyl-1H-pyrrol-2-yl)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 123330169
(9S)-5-(3,4-dichlorophenyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969193
(9R)-5-[3-(dimethylamino)phenyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969154

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-7-(5-tert-butyl-3-pyridinyl)-3,4-dimethyl-N-pyridin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The IUPAC name of (3R,4R)-7-(5-tert-butyl-3-pyridinyl)-3,4-dimethyl-N-pyridin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 118125204) is (3R,4R)-7-(5-tert-butyl-3-pyridinyl)-3,4-dimethyl-N-pyridin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.
What is the SMILES notation for (3R,4R)-7-(5-tert-butyl-3-pyridinyl)-3,4-dimethyl-N-pyridin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The canonical SMILES for (3R,4R)-7-(5-tert-butyl-3-pyridinyl)-3,4-dimethyl-N-pyridin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is C[C@@H]1CNc2ccc(-c3cncc(C(C)(C)C)c3)nc2N(C(=O)Nc2ccccn2)[C@@H]1C.
What is the InChIKey of (3R,4R)-7-(5-tert-butyl-3-pyridinyl)-3,4-dimethyl-N-pyridin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The InChIKey is OAVDUMLDQGNUID-IAGOWNOFSA-N. The full InChI is InChI=1S/C25H30N6O/c1-16-13-28-21-10-9-20(18-12-19(15-26-14-18)25(3,4)5)29-23(21)31(17(16)2)24(32)30-22-8-6-7-11-27-22/h6-12,14-17,28H,13H2,1-5H3,(H,27,30,32)/t16-,17-/m1/s1.
What are the key properties of (3R,4R)-7-(5-tert-butyl-3-pyridinyl)-3,4-dimethyl-N-pyridin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
(3R,4R)-7-(5-tert-butyl-3-pyridinyl)-3,4-dimethyl-N-pyridin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 430.56 g/mol, XLogP of 5.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-7-(5-tert-butyl-3-pyridinyl)-3,4-dimethyl-N-pyridin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 118125204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).