(6aS)-3-[4-[4-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C51H57N5O5 — CID 53466692

IUPAC(6aS)-3-[4-[4-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OC)cc4)ccc2n3CCCCN2CCN(CCCCOc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)CC2)cc1
InChIInChI=1S/C51H57N5O5/c1-58-41-16-10-36(11-17-41)38-14-20-47-43(31-38)44-32-39(37-12-18-42(59-2)19-13-37)15-21-48(44)56(47)24-5-4-22-53-26-28-54(29-27-53)23-6-7-30-61-50-34-46-45(33-49(50)60-3)51(57)55-25-8-9-40(55)35-52-46/h10-21,31-35,40H,4-9,22-30H2,1-3H3/t40-/m0/s1
InChIKeyMACSHRMGLCWBMI-FAIXQHPJSA-N
MW820.05 g/mol
LogP9.73
Rot. Bonds16

About (6aS)-3-[4-[4-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[4-[4-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 53466692) has the molecular formula C51H57N5O5 and a molecular weight of 820.05 g/mol. Its IUPAC name is (6aS)-3-[4-[4-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-[4-[4-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID53466692
Molecular FormulaC51H57N5O5
Molecular Weight820.05 g/mol
Exact Mass819.44
IUPAC Name(6aS)-3-[4-[4-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OC)cc4)ccc2n3CCCCN2CCN(CCCCOc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)CC2)cc1
InChIInChI=1S/C51H57N5O5/c1-58-41-16-10-36(11-17-41)38-14-20-47-43(31-38)44-32-39(37-12-18-42(59-2)19-13-37)15-21-48(44)56(47)24-5-4-22-53-26-28-54(29-27-53)23-6-7-30-61-50-34-46-45(33-49(50)60-3)51(57)55-25-8-9-40(55)35-52-46/h10-21,31-35,40H,4-9,22-30H2,1-3H3/t40-/m0/s1
InChIKeyMACSHRMGLCWBMI-FAIXQHPJSA-N
XLogP9.73
TPSA81.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.05
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6aS)-3-[4-[4-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butyl]piperazin-1-yl]butoxy]-2-methoxy-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)-3-[4-[4-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-[4-[4-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 53466692) is (6aS)-3-[4-[4-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-[4-[4-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-[4-[4-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OC)cc4)ccc2n3CCCCN2CCN(CCCCOc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)CC2)cc1.
What is the InChIKey of (6aS)-3-[4-[4-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is MACSHRMGLCWBMI-FAIXQHPJSA-N. The full InChI is InChI=1S/C51H57N5O5/c1-58-41-16-10-36(11-17-41)38-14-20-47-43(31-38)44-32-39(37-12-18-42(59-2)19-13-37)15-21-48(44)56(47)24-5-4-22-53-26-28-54(29-27-53)23-6-7-30-61-50-34-46-45(33-49(50)60-3)51(57)55-25-8-9-40(55)35-52-46/h10-21,31-35,40H,4-9,22-30H2,1-3H3/t40-/m0/s1.
What are the key properties of (6aS)-3-[4-[4-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[4-[4-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 820.05 g/mol, XLogP of 9.73, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[4-[4-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 53466692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).