(6aS)-2,3-dimethoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C25H28N4O3 — CID 46907349

IUPAC(6aS)-2,3-dimethoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(N4CCN(C)CC4)cc3)C[C@H]1C=N2
InChIInChI=1S/C25H28N4O3/c1-27-8-10-28(11-9-27)19-6-4-17(5-7-19)18-12-20-15-26-22-14-24(32-3)23(31-2)13-21(22)25(30)29(20)16-18/h4-7,13-16,20H,8-12H2,1-3H3/t20-/m0/s1
InChIKeyCOXHJKMNQZBHMB-FQEVSTJZSA-N
MW432.52 g/mol
LogP3.43
Rot. Bonds4

About (6aS)-2,3-dimethoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-2,3-dimethoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 46907349) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is (6aS)-2,3-dimethoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-2,3-dimethoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID46907349
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name(6aS)-2,3-dimethoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(N4CCN(C)CC4)cc3)C[C@H]1C=N2
InChIInChI=1S/C25H28N4O3/c1-27-8-10-28(11-9-27)19-6-4-17(5-7-19)18-12-20-15-26-22-14-24(32-3)23(31-2)13-21(22)25(30)29(20)16-18/h4-7,13-16,20H,8-12H2,1-3H3/t20-/m0/s1
InChIKeyCOXHJKMNQZBHMB-FQEVSTJZSA-N
XLogP3.43
TPSA57.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS)-2,3-dimethoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-2,3-dimethoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 46907349) is (6aS)-2,3-dimethoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-2,3-dimethoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-2,3-dimethoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(N4CCN(C)CC4)cc3)C[C@H]1C=N2.
What is the InChIKey of (6aS)-2,3-dimethoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is COXHJKMNQZBHMB-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-27-8-10-28(11-9-27)19-6-4-17(5-7-19)18-12-20-15-26-22-14-24(32-3)23(31-2)13-21(22)25(30)29(20)16-18/h4-7,13-16,20H,8-12H2,1-3H3/t20-/m0/s1.
What are the key properties of (6aS)-2,3-dimethoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-2,3-dimethoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 432.52 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2,3-dimethoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 46907349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).