1-[4-(3-hydroxycyclopentyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C25H31N3O4 — CID 126706444

IUPAC1-[4-(3-hydroxycyclopentyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(C3CCC(O)C3)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C25H31N3O4/c1-15-11-19-13-22(31-3)23(32-4)14-21(19)24(27-28(15)25(30)26-2)17-7-5-16(6-8-17)18-9-10-20(29)12-18/h5-8,13-15,18,20,29H,9-12H2,1-4H3,(H,26,30)
InChIKeyJOYXIGZPKHOXRC-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.67
Rot. Bonds4

About 1-[4-(3-hydroxycyclopentyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

1-[4-(3-hydroxycyclopentyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 126706444) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[4-(3-hydroxycyclopentyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name1-[4-(3-hydroxycyclopentyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID126706444
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name1-[4-(3-hydroxycyclopentyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(C3CCC(O)C3)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C25H31N3O4/c1-15-11-19-13-22(31-3)23(32-4)14-21(19)24(27-28(15)25(30)26-2)17-7-5-16(6-8-17)18-9-10-20(29)12-18/h5-8,13-15,18,20,29H,9-12H2,1-4H3,(H,26,30)
InChIKeyJOYXIGZPKHOXRC-UHFFFAOYSA-N
XLogP3.67
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-hydroxycyclopentyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 1-[4-(3-hydroxycyclopentyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 126706444) is 1-[4-(3-hydroxycyclopentyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 1-[4-(3-hydroxycyclopentyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 1-[4-(3-hydroxycyclopentyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(C3CCC(O)C3)cc2)c2cc(OC)c(OC)cc2CC1C.
What is the InChIKey of 1-[4-(3-hydroxycyclopentyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is JOYXIGZPKHOXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-15-11-19-13-22(31-3)23(32-4)14-21(19)24(27-28(15)25(30)26-2)17-7-5-16(6-8-17)18-9-10-20(29)12-18/h5-8,13-15,18,20,29H,9-12H2,1-4H3,(H,26,30).
What are the key properties of 1-[4-(3-hydroxycyclopentyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
1-[4-(3-hydroxycyclopentyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-hydroxycyclopentyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 126706444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).