(6aS)-2-methoxy-3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C35H40N6O4 — CID 11250468

IUPAC(6aS)-2-methoxy-3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCOc1ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C35H40N6O4/c1-39-14-16-40(17-15-39)25-9-12-29-31(20-25)38-34(37-29)24-7-10-27(11-8-24)44-18-3-4-19-45-33-22-30-28(21-32(33)43-2)35(42)41-13-5-6-26(41)23-36-30/h7-12,20-23,26H,3-6,13-19H2,1-2H3,(H,37,38)/t26-/m0/s1
InChIKeyRBBHZQKRPMRMMP-SANMLTNESA-N
MW608.74 g/mol
LogP5.55
Rot. Bonds10

About (6aS)-2-methoxy-3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-2-methoxy-3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 11250468) has the molecular formula C35H40N6O4 and a molecular weight of 608.74 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-2-methoxy-3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID11250468
Molecular FormulaC35H40N6O4
Molecular Weight608.74 g/mol
Exact Mass608.31
IUPAC Name(6aS)-2-methoxy-3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCOc1ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C35H40N6O4/c1-39-14-16-40(17-15-39)25-9-12-29-31(20-25)38-34(37-29)24-7-10-27(11-8-24)44-18-3-4-19-45-33-22-30-28(21-32(33)43-2)35(42)41-13-5-6-26(41)23-36-30/h7-12,20-23,26H,3-6,13-19H2,1-2H3,(H,37,38)/t26-/m0/s1
InChIKeyRBBHZQKRPMRMMP-SANMLTNESA-N
XLogP5.55
TPSA95.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6aS)-2-methoxy-3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methoxy-3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-2-methoxy-3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 11250468) is (6aS)-2-methoxy-3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-2-methoxy-3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-2-methoxy-3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCOc1ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of (6aS)-2-methoxy-3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is RBBHZQKRPMRMMP-SANMLTNESA-N. The full InChI is InChI=1S/C35H40N6O4/c1-39-14-16-40(17-15-39)25-9-12-29-31(20-25)38-34(37-29)24-7-10-27(11-8-24)44-18-3-4-19-45-33-22-30-28(21-32(33)43-2)35(42)41-13-5-6-26(41)23-36-30/h7-12,20-23,26H,3-6,13-19H2,1-2H3,(H,37,38)/t26-/m0/s1.
What are the key properties of (6aS)-2-methoxy-3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-2-methoxy-3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 608.74 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-methoxy-3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 11250468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).