(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

C21H29N7O — CID 118124846

IUPAC(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
SMILESC[C@@H]1CCNc2ccc(N3CC[C@H](N(C)C)C3)nc2N1C(=O)Nc1cccnc1
InChIInChI=1S/C21H29N7O/c1-15-8-11-23-18-6-7-19(27-12-9-17(14-27)26(2)3)25-20(18)28(15)21(29)24-16-5-4-10-22-13-16/h4-7,10,13,15,17,23H,8-9,11-12,14H2,1-3H3,(H,24,29)/t15-,17+/m1/s1
InChIKeyCJRBHCPMANYYQX-WBVHZDCISA-N
MW395.51 g/mol
LogP2.86
Rot. Bonds3

About (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

(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 (PubChem CID 118124846) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118124846
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name(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
SMILESC[C@@H]1CCNc2ccc(N3CC[C@H](N(C)C)C3)nc2N1C(=O)Nc1cccnc1
InChIInChI=1S/C21H29N7O/c1-15-8-11-23-18-6-7-19(27-12-9-17(14-27)26(2)3)25-20(18)28(15)21(29)24-16-5-4-10-22-13-16/h4-7,10,13,15,17,23H,8-9,11-12,14H2,1-3H3,(H,24,29)/t15-,17+/m1/s1
InChIKeyCJRBHCPMANYYQX-WBVHZDCISA-N
XLogP2.86
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCNc2ccc(N3CC[C@H](N(C)C)C3)nc2N1C(=O)Nc1cccnc1.
What is the InChIKey of (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?
The InChIKey is CJRBHCPMANYYQX-WBVHZDCISA-N. The full InChI is InChI=1S/C21H29N7O/c1-15-8-11-23-18-6-7-19(27-12-9-17(14-27)26(2)3)25-20(18)28(15)21(29)24-16-5-4-10-22-13-16/h4-7,10,13,15,17,23H,8-9,11-12,14H2,1-3H3,(H,24,29)/t15-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 395.51 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118124846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).