(6aS)-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C26H29N3O3 — CID 93061629

IUPAC(6aS)-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCC1CCN(C(=O)c2ccc(CN3C(=O)[C@@H]4CCCN4C(=O)c4ccccc43)cc2)CC1
InChIInChI=1S/C26H29N3O3/c1-18-12-15-27(16-13-18)24(30)20-10-8-19(9-11-20)17-29-22-6-3-2-5-21(22)25(31)28-14-4-7-23(28)26(29)32/h2-3,5-6,8-11,18,23H,4,7,12-17H2,1H3/t23-/m0/s1
InChIKeyDVPLEOMOIDSMAC-QHCPKHFHSA-N
MW431.54 g/mol
LogP3.71
Rot. Bonds3

About (6aS)-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aS)-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 93061629) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is (6aS)-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS)-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID93061629
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name(6aS)-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCC1CCN(C(=O)c2ccc(CN3C(=O)[C@@H]4CCCN4C(=O)c4ccccc43)cc2)CC1
InChIInChI=1S/C26H29N3O3/c1-18-12-15-27(16-13-18)24(30)20-10-8-19(9-11-20)17-29-22-6-3-2-5-21(22)25(31)28-14-4-7-23(28)26(29)32/h2-3,5-6,8-11,18,23H,4,7,12-17H2,1H3/t23-/m0/s1
InChIKeyDVPLEOMOIDSMAC-QHCPKHFHSA-N
XLogP3.71
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-benzyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16653478
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide
CID 93061603
ethyl 1-[3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]benzoyl]piperidine-4-carboxylate
CID 93062085
N-(4-chlorophenyl)-4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide
CID 50829922
4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2R)-2-phenylpropyl]benzamide
CID 93061572
4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(4-methoxyphenyl)benzamide
CID 50829901
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 93061590
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2S)-2-phenylpropyl]benzamide
CID 93061577
(6aS)-5-(2-oxo-2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 7442534
4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]benzamide
CID 53031548
4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 93061644
4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[(2-fluorophenyl)methyl]benzamide
CID 53031527

Frequently Asked Questions

What is the IUPAC name of (6aS)-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS)-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 93061629) is (6aS)-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aS)-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS)-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is CC1CCN(C(=O)c2ccc(CN3C(=O)[C@@H]4CCCN4C(=O)c4ccccc43)cc2)CC1.
What is the InChIKey of (6aS)-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is DVPLEOMOIDSMAC-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-18-12-15-27(16-13-18)24(30)20-10-8-19(9-11-20)17-29-22-6-3-2-5-21(22)25(31)28-14-4-7-23(28)26(29)32/h2-3,5-6,8-11,18,23H,4,7,12-17H2,1H3/t23-/m0/s1.
What are the key properties of (6aS)-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS)-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 431.54 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 93061629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).