5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide

C38H42N6O7 — CID 46934726

IUPAC5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide
SMILESCOc1cc2c(cc1OCCCCC(=O)Nc1ccc(C)c(Nc3nccc(-c4cc(OC)c(OC)c(OC)c4)n3)c1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C38H42N6O7/c1-23-11-12-25(19-29(23)43-38-39-14-13-28(42-38)24-17-33(48-3)36(50-5)34(18-24)49-4)41-35(45)10-6-7-16-51-32-21-30-27(20-31(32)47-2)37(46)44-15-8-9-26(44)22-40-30/h11-14,17-22,26H,6-10,15-16H2,1-5H3,(H,41,45)(H,39,42,43)/t26-/m0/s1
InChIKeyPCOWZEJWSOPVMR-SANMLTNESA-N
MW694.79 g/mol
LogP6.74
Rot. Bonds14

About 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide

5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide (PubChem CID 46934726) has the molecular formula C38H42N6O7 and a molecular weight of 694.79 g/mol. Its IUPAC name is 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide.

Molecular Properties

Compound Name5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide
PubChem CID46934726
Molecular FormulaC38H42N6O7
Molecular Weight694.79 g/mol
Exact Mass694.31
IUPAC Name5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide
SMILESCOc1cc2c(cc1OCCCCC(=O)Nc1ccc(C)c(Nc3nccc(-c4cc(OC)c(OC)c(OC)c4)n3)c1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C38H42N6O7/c1-23-11-12-25(19-29(23)43-38-39-14-13-28(42-38)24-17-33(48-3)36(50-5)34(18-24)49-4)41-35(45)10-6-7-16-51-32-21-30-27(20-31(32)47-2)37(46)44-15-8-9-26(44)22-40-30/h11-14,17-22,26H,6-10,15-16H2,1-5H3,(H,41,45)(H,39,42,43)/t26-/m0/s1
InChIKeyPCOWZEJWSOPVMR-SANMLTNESA-N
XLogP6.74
TPSA145.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.79
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide?
The IUPAC name of 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide (CID 46934726) is 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide.
What is the SMILES notation for 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide?
The canonical SMILES for 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide is COc1cc2c(cc1OCCCCC(=O)Nc1ccc(C)c(Nc3nccc(-c4cc(OC)c(OC)c(OC)c4)n3)c1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide?
The InChIKey is PCOWZEJWSOPVMR-SANMLTNESA-N. The full InChI is InChI=1S/C38H42N6O7/c1-23-11-12-25(19-29(23)43-38-39-14-13-28(42-38)24-17-33(48-3)36(50-5)34(18-24)49-4)41-35(45)10-6-7-16-51-32-21-30-27(20-31(32)47-2)37(46)44-15-8-9-26(44)22-40-30/h11-14,17-22,26H,6-10,15-16H2,1-5H3,(H,41,45)(H,39,42,43)/t26-/m0/s1.
What are the key properties of 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide?
5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide has a molecular weight of 694.79 g/mol, XLogP of 6.74, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide is sourced from PubChem (CID 46934726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).