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-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pentanamide

C34H35N7O4 — CID 46934580

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-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pentanamide
SMILESCOc1cc2c(cc1OCCCCC(=O)Nc1ccc(C)c(Nc3nccc(-c4cccnc4)n3)c1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C34H35N7O4/c1-22-10-11-24(17-28(22)40-34-36-14-12-27(39-34)23-7-5-13-35-20-23)38-32(42)9-3-4-16-45-31-19-29-26(18-30(31)44-2)33(43)41-15-6-8-25(41)21-37-29/h5,7,10-14,17-21,25H,3-4,6,8-9,15-16H2,1-2H3,(H,38,42)(H,36,39,40)/t25-/m0/s1
InChIKeyAWPOMXWQAQRTCL-VWLOTQADSA-N
MW605.70 g/mol
LogP6.11
Rot. Bonds11

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-pyridin-3-ylpyrimidin-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-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pentanamide (PubChem CID 46934580) has the molecular formula C34H35N7O4 and a molecular weight of 605.70 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-pyridin-3-ylpyrimidin-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-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pentanamide
PubChem CID46934580
Molecular FormulaC34H35N7O4
Molecular Weight605.70 g/mol
Exact Mass605.28
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-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pentanamide
SMILESCOc1cc2c(cc1OCCCCC(=O)Nc1ccc(C)c(Nc3nccc(-c4cccnc4)n3)c1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C34H35N7O4/c1-22-10-11-24(17-28(22)40-34-36-14-12-27(39-34)23-7-5-13-35-20-23)38-32(42)9-3-4-16-45-31-19-29-26(18-30(31)44-2)33(43)41-15-6-8-25(41)21-37-29/h5,7,10-14,17-21,25H,3-4,6,8-9,15-16H2,1-2H3,(H,38,42)(H,36,39,40)/t25-/m0/s1
InChIKeyAWPOMXWQAQRTCL-VWLOTQADSA-N
XLogP6.11
TPSA130.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.70
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-pyridin-3-ylpyrimidin-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-pyridin-3-ylpyrimidin-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-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pentanamide (CID 46934580) 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-pyridin-3-ylpyrimidin-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-pyridin-3-ylpyrimidin-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-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pentanamide is COc1cc2c(cc1OCCCCC(=O)Nc1ccc(C)c(Nc3nccc(-c4cccnc4)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-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pentanamide?
The InChIKey is AWPOMXWQAQRTCL-VWLOTQADSA-N. The full InChI is InChI=1S/C34H35N7O4/c1-22-10-11-24(17-28(22)40-34-36-14-12-27(39-34)23-7-5-13-35-20-23)38-32(42)9-3-4-16-45-31-19-29-26(18-30(31)44-2)33(43)41-15-6-8-25(41)21-37-29/h5,7,10-14,17-21,25H,3-4,6,8-9,15-16H2,1-2H3,(H,38,42)(H,36,39,40)/t25-/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-pyridin-3-ylpyrimidin-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-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pentanamide has a molecular weight of 605.70 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 9 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-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pentanamide is sourced from PubChem (CID 46934580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).