(6aS)-2-methoxy-3-[5-[5-morpholin-4-yl-2-(4-phenylmethoxyphenyl)benzimidazol-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C42H45N5O5 — CID 45028741

IUPAC(6aS)-2-methoxy-3-[5-[5-morpholin-4-yl-2-(4-phenylmethoxyphenyl)benzimidazol-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCCn1c(-c3ccc(OCc4ccccc4)cc3)nc3cc(N4CCOCC4)ccc31)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C42H45N5O5/c1-49-39-26-35-36(43-28-33-11-8-19-46(33)42(35)48)27-40(39)51-22-7-3-6-18-47-38-17-14-32(45-20-23-50-24-21-45)25-37(38)44-41(47)31-12-15-34(16-13-31)52-29-30-9-4-2-5-10-30/h2,4-5,9-10,12-17,25-28,33H,3,6-8,11,18-24,29H2,1H3/t33-/m0/s1
InChIKeyHWEKFJXMKSCVKS-XIFFEERXSA-N
MW699.85 g/mol
LogP7.70
Rot. Bonds13

About (6aS)-2-methoxy-3-[5-[5-morpholin-4-yl-2-(4-phenylmethoxyphenyl)benzimidazol-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-2-methoxy-3-[5-[5-morpholin-4-yl-2-(4-phenylmethoxyphenyl)benzimidazol-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 45028741) has the molecular formula C42H45N5O5 and a molecular weight of 699.85 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[5-[5-morpholin-4-yl-2-(4-phenylmethoxyphenyl)benzimidazol-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-2-methoxy-3-[5-[5-morpholin-4-yl-2-(4-phenylmethoxyphenyl)benzimidazol-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID45028741
Molecular FormulaC42H45N5O5
Molecular Weight699.85 g/mol
Exact Mass699.34
IUPAC Name(6aS)-2-methoxy-3-[5-[5-morpholin-4-yl-2-(4-phenylmethoxyphenyl)benzimidazol-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCCn1c(-c3ccc(OCc4ccccc4)cc3)nc3cc(N4CCOCC4)ccc31)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C42H45N5O5/c1-49-39-26-35-36(43-28-33-11-8-19-46(33)42(35)48)27-40(39)51-22-7-3-6-18-47-38-17-14-32(45-20-23-50-24-21-45)25-37(38)44-41(47)31-12-15-34(16-13-31)52-29-30-9-4-2-5-10-30/h2,4-5,9-10,12-17,25-28,33H,3,6-8,11,18-24,29H2,1H3/t33-/m0/s1
InChIKeyHWEKFJXMKSCVKS-XIFFEERXSA-N
XLogP7.70
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.85
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6aS)-2-methoxy-3-[5-[5-morpholin-4-yl-2-(4-phenylmethoxyphenyl)benzimidazol-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methoxy-3-[5-[5-morpholin-4-yl-2-(4-phenylmethoxyphenyl)benzimidazol-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-2-methoxy-3-[5-[5-morpholin-4-yl-2-(4-phenylmethoxyphenyl)benzimidazol-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 45028741) is (6aS)-2-methoxy-3-[5-[5-morpholin-4-yl-2-(4-phenylmethoxyphenyl)benzimidazol-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-2-methoxy-3-[5-[5-morpholin-4-yl-2-(4-phenylmethoxyphenyl)benzimidazol-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-2-methoxy-3-[5-[5-morpholin-4-yl-2-(4-phenylmethoxyphenyl)benzimidazol-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCCn1c(-c3ccc(OCc4ccccc4)cc3)nc3cc(N4CCOCC4)ccc31)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of (6aS)-2-methoxy-3-[5-[5-morpholin-4-yl-2-(4-phenylmethoxyphenyl)benzimidazol-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is HWEKFJXMKSCVKS-XIFFEERXSA-N. The full InChI is InChI=1S/C42H45N5O5/c1-49-39-26-35-36(43-28-33-11-8-19-46(33)42(35)48)27-40(39)51-22-7-3-6-18-47-38-17-14-32(45-20-23-50-24-21-45)25-37(38)44-41(47)31-12-15-34(16-13-31)52-29-30-9-4-2-5-10-30/h2,4-5,9-10,12-17,25-28,33H,3,6-8,11,18-24,29H2,1H3/t33-/m0/s1.
What are the key properties of (6aS)-2-methoxy-3-[5-[5-morpholin-4-yl-2-(4-phenylmethoxyphenyl)benzimidazol-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-2-methoxy-3-[5-[5-morpholin-4-yl-2-(4-phenylmethoxyphenyl)benzimidazol-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 699.85 g/mol, XLogP of 7.70, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-methoxy-3-[5-[5-morpholin-4-yl-2-(4-phenylmethoxyphenyl)benzimidazol-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 45028741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).