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

C44H43N3O5 — CID 53468828

IUPAC(6aS)-3-[5-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OC)cc4)ccc2n3CCCCCOc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)cc1
InChIInChI=1S/C44H43N3O5/c1-49-34-15-9-29(10-16-34)31-13-19-40-36(24-31)37-25-32(30-11-17-35(50-2)18-12-30)14-20-41(37)47(40)21-5-4-6-23-52-43-27-39-38(26-42(43)51-3)44(48)46-22-7-8-33(46)28-45-39/h9-20,24-28,33H,4-8,21-23H2,1-3H3/t33-/m0/s1
InChIKeyPNVZIMVXTYIQQW-XIFFEERXSA-N
MW693.84 g/mol
LogP9.72
Rot. Bonds12

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

(6aS)-3-[5-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 53468828) has the molecular formula C44H43N3O5 and a molecular weight of 693.84 g/mol. Its IUPAC name is (6aS)-3-[5-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-[5-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID53468828
Molecular FormulaC44H43N3O5
Molecular Weight693.84 g/mol
Exact Mass693.32
IUPAC Name(6aS)-3-[5-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OC)cc4)ccc2n3CCCCCOc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)cc1
InChIInChI=1S/C44H43N3O5/c1-49-34-15-9-29(10-16-34)31-13-19-40-36(24-31)37-25-32(30-11-17-35(50-2)18-12-30)14-20-41(37)47(40)21-5-4-6-23-52-43-27-39-38(26-42(43)51-3)44(48)46-22-7-8-33(46)28-45-39/h9-20,24-28,33H,4-8,21-23H2,1-3H3/t33-/m0/s1
InChIKeyPNVZIMVXTYIQQW-XIFFEERXSA-N
XLogP9.72
TPSA74.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.84
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[5-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-[5-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 53468828) is (6aS)-3-[5-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-[5-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-[5-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OC)cc4)ccc2n3CCCCCOc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)cc1.
What is the InChIKey of (6aS)-3-[5-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is PNVZIMVXTYIQQW-XIFFEERXSA-N. The full InChI is InChI=1S/C44H43N3O5/c1-49-34-15-9-29(10-16-34)31-13-19-40-36(24-31)37-25-32(30-11-17-35(50-2)18-12-30)14-20-41(37)47(40)21-5-4-6-23-52-43-27-39-38(26-42(43)51-3)44(48)46-22-7-8-33(46)28-45-39/h9-20,24-28,33H,4-8,21-23H2,1-3H3/t33-/m0/s1.
What are the key properties of (6aS)-3-[5-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[5-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 693.84 g/mol, XLogP of 9.72, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[5-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 53468828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).