(Z)-1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-3-(dimethylamino)prop-2-en-1-one

C30H33N3O2 — CID 10162119

IUPAC(Z)-1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C\C(=O)c1ccc2n1Cc1ccccc1N(C(=O)c1ccc(C3CCCCC3)cc1)C2
InChIInChI=1S/C30H33N3O2/c1-31(2)19-18-29(34)28-17-16-26-21-33(27-11-7-6-10-25(27)20-32(26)28)30(35)24-14-12-23(13-15-24)22-8-4-3-5-9-22/h6-7,10-19,22H,3-5,8-9,20-21H2,1-2H3/b19-18-
InChIKeyLJQHZXIFQLCPJD-HNENSFHCSA-N
MW467.61 g/mol
LogP6.00
Rot. Bonds5

About (Z)-1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-3-(dimethylamino)prop-2-en-1-one

(Z)-1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 10162119) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is (Z)-1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID10162119
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC Name(Z)-1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C\C(=O)c1ccc2n1Cc1ccccc1N(C(=O)c1ccc(C3CCCCC3)cc1)C2
InChIInChI=1S/C30H33N3O2/c1-31(2)19-18-29(34)28-17-16-26-21-33(27-11-7-6-10-25(27)20-32(26)28)30(35)24-14-12-23(13-15-24)22-8-4-3-5-9-22/h6-7,10-19,22H,3-5,8-9,20-21H2,1-2H3/b19-18-
InChIKeyLJQHZXIFQLCPJD-HNENSFHCSA-N
XLogP6.00
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (Z)-1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-3-(dimethylamino)prop-2-en-1-one (CID 10162119) is (Z)-1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (Z)-1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C\C(=O)c1ccc2n1Cc1ccccc1N(C(=O)c1ccc(C3CCCCC3)cc1)C2.
What is the InChIKey of (Z)-1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is LJQHZXIFQLCPJD-HNENSFHCSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-31(2)19-18-29(34)28-17-16-26-21-33(27-11-7-6-10-25(27)20-32(26)28)30(35)24-14-12-23(13-15-24)22-8-4-3-5-9-22/h6-7,10-19,22H,3-5,8-9,20-21H2,1-2H3/b19-18-.
What are the key properties of (Z)-1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-3-(dimethylamino)prop-2-en-1-one?
(Z)-1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 467.61 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 10162119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).