7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(4-methyl-3H-pyrrol-2-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

C20H29N7O — CID 118124852

IUPAC7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(4-methyl-3H-pyrrol-2-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCC1=CN=C(NC(=O)N2CCCNc3ccc(N4CC[C@H](N(C)C)C4)nc32)C1
InChIInChI=1S/C20H29N7O/c1-14-11-17(22-12-14)23-20(28)27-9-4-8-21-16-5-6-18(24-19(16)27)26-10-7-15(13-26)25(2)3/h5-6,12,15,21H,4,7-11,13H2,1-3H3,(H,22,23,28)/t15-/m0/s1
InChIKeyBEGROALJMMOUHO-HNNXBMFYSA-N
MW383.50 g/mol
LogP2.26
Rot. Bonds2

About 7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(4-methyl-3H-pyrrol-2-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(4-methyl-3H-pyrrol-2-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 118124852) has the molecular formula C20H29N7O and a molecular weight of 383.50 g/mol. Its IUPAC name is 7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(4-methyl-3H-pyrrol-2-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound Name7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(4-methyl-3H-pyrrol-2-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
PubChem CID118124852
Molecular FormulaC20H29N7O
Molecular Weight383.50 g/mol
Exact Mass383.24
IUPAC Name7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(4-methyl-3H-pyrrol-2-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCC1=CN=C(NC(=O)N2CCCNc3ccc(N4CC[C@H](N(C)C)C4)nc32)C1
InChIInChI=1S/C20H29N7O/c1-14-11-17(22-12-14)23-20(28)27-9-4-8-21-16-5-6-18(24-19(16)27)26-10-7-15(13-26)25(2)3/h5-6,12,15,21H,4,7-11,13H2,1-3H3,(H,22,23,28)/t15-/m0/s1
InChIKeyBEGROALJMMOUHO-HNNXBMFYSA-N
XLogP2.26
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(4-methyl-3H-pyrrol-2-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The IUPAC name of 7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(4-methyl-3H-pyrrol-2-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 118124852) is 7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(4-methyl-3H-pyrrol-2-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.
What is the SMILES notation for 7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(4-methyl-3H-pyrrol-2-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The canonical SMILES for 7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(4-methyl-3H-pyrrol-2-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is CC1=CN=C(NC(=O)N2CCCNc3ccc(N4CC[C@H](N(C)C)C4)nc32)C1.
What is the InChIKey of 7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(4-methyl-3H-pyrrol-2-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The InChIKey is BEGROALJMMOUHO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29N7O/c1-14-11-17(22-12-14)23-20(28)27-9-4-8-21-16-5-6-18(24-19(16)27)26-10-7-15(13-26)25(2)3/h5-6,12,15,21H,4,7-11,13H2,1-3H3,(H,22,23,28)/t15-/m0/s1.
What are the key properties of 7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(4-methyl-3H-pyrrol-2-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(4-methyl-3H-pyrrol-2-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 383.50 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(4-methyl-3H-pyrrol-2-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 118124852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).