4-[1-[4-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]piperazine-1-carbonyl]imidazo[1,5-a]pyridin-3-yl]benzonitrile

C37H39N7O4 — CID 57343984

IUPAC4-[1-[4-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]piperazine-1-carbonyl]imidazo[1,5-a]pyridin-3-yl]benzonitrile
SMILESCOc1cc2c(cc1OCCCCCN1CCN(C(=O)c3nc(-c4ccc(C#N)cc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C37H39N7O4/c1-47-32-22-29-30(39-25-28-8-7-16-43(28)36(29)45)23-33(32)48-21-6-2-4-14-41-17-19-42(20-18-41)37(46)34-31-9-3-5-15-44(31)35(40-34)27-12-10-26(24-38)11-13-27/h3,5,9-13,15,22-23,25,28H,2,4,6-8,14,16-21H2,1H3/t28-/m0/s1
InChIKeyXWEBBDMKPUPMHS-NDEPHWFRSA-N
MW645.76 g/mol
LogP5.21
Rot. Bonds10

About 4-[1-[4-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]piperazine-1-carbonyl]imidazo[1,5-a]pyridin-3-yl]benzonitrile

4-[1-[4-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]piperazine-1-carbonyl]imidazo[1,5-a]pyridin-3-yl]benzonitrile (PubChem CID 57343984) has the molecular formula C37H39N7O4 and a molecular weight of 645.76 g/mol. Its IUPAC name is 4-[1-[4-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]piperazine-1-carbonyl]imidazo[1,5-a]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]piperazine-1-carbonyl]imidazo[1,5-a]pyridin-3-yl]benzonitrile
PubChem CID57343984
Molecular FormulaC37H39N7O4
Molecular Weight645.76 g/mol
Exact Mass645.31
IUPAC Name4-[1-[4-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]piperazine-1-carbonyl]imidazo[1,5-a]pyridin-3-yl]benzonitrile
SMILESCOc1cc2c(cc1OCCCCCN1CCN(C(=O)c3nc(-c4ccc(C#N)cc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C37H39N7O4/c1-47-32-22-29-30(39-25-28-8-7-16-43(28)36(29)45)23-33(32)48-21-6-2-4-14-41-17-19-42(20-18-41)37(46)34-31-9-3-5-15-44(31)35(40-34)27-12-10-26(24-38)11-13-27/h3,5,9-13,15,22-23,25,28H,2,4,6-8,14,16-21H2,1H3/t28-/m0/s1
InChIKeyXWEBBDMKPUPMHS-NDEPHWFRSA-N
XLogP5.21
TPSA115.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.76
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[1-[4-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]piperazine-1-carbonyl]imidazo[1,5-a]pyridin-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]piperazine-1-carbonyl]imidazo[1,5-a]pyridin-3-yl]benzonitrile?
The IUPAC name of 4-[1-[4-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]piperazine-1-carbonyl]imidazo[1,5-a]pyridin-3-yl]benzonitrile (CID 57343984) is 4-[1-[4-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]piperazine-1-carbonyl]imidazo[1,5-a]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[4-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]piperazine-1-carbonyl]imidazo[1,5-a]pyridin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[4-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]piperazine-1-carbonyl]imidazo[1,5-a]pyridin-3-yl]benzonitrile is COc1cc2c(cc1OCCCCCN1CCN(C(=O)c3nc(-c4ccc(C#N)cc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of 4-[1-[4-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]piperazine-1-carbonyl]imidazo[1,5-a]pyridin-3-yl]benzonitrile?
The InChIKey is XWEBBDMKPUPMHS-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H39N7O4/c1-47-32-22-29-30(39-25-28-8-7-16-43(28)36(29)45)23-33(32)48-21-6-2-4-14-41-17-19-42(20-18-41)37(46)34-31-9-3-5-15-44(31)35(40-34)27-12-10-26(24-38)11-13-27/h3,5,9-13,15,22-23,25,28H,2,4,6-8,14,16-21H2,1H3/t28-/m0/s1.
What are the key properties of 4-[1-[4-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]piperazine-1-carbonyl]imidazo[1,5-a]pyridin-3-yl]benzonitrile?
4-[1-[4-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]piperazine-1-carbonyl]imidazo[1,5-a]pyridin-3-yl]benzonitrile has a molecular weight of 645.76 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]piperazine-1-carbonyl]imidazo[1,5-a]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 57343984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).