N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,4'-piperidine]-8-carboxamide

C29H35N7O2 — CID 67235703

IUPACN-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,4'-piperidine]-8-carboxamide
SMILESCN(C)CCCn1c(NC(=O)c2ccc3cc4n(c3c2)CC2(CCNCC2)CNC4=O)nc2ccccc21
InChIInChI=1S/C29H35N7O2/c1-34(2)14-5-15-35-23-7-4-3-6-22(23)32-28(35)33-26(37)21-9-8-20-16-25-27(38)31-18-29(10-12-30-13-11-29)19-36(25)24(20)17-21/h3-4,6-9,16-17,30H,5,10-15,18-19H2,1-2H3,(H,31,38)(H,32,33,37)
InChIKeyHXKFSSUTIFJUAV-UHFFFAOYSA-N
MW513.65 g/mol
LogP3.31
Rot. Bonds6

About N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,4'-piperidine]-8-carboxamide

N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,4'-piperidine]-8-carboxamide (PubChem CID 67235703) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,4'-piperidine]-8-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,4'-piperidine]-8-carboxamide
PubChem CID67235703
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC NameN-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,4'-piperidine]-8-carboxamide
SMILESCN(C)CCCn1c(NC(=O)c2ccc3cc4n(c3c2)CC2(CCNCC2)CNC4=O)nc2ccccc21
InChIInChI=1S/C29H35N7O2/c1-34(2)14-5-15-35-23-7-4-3-6-22(23)32-28(35)33-26(37)21-9-8-20-16-25-27(38)31-18-29(10-12-30-13-11-29)19-36(25)24(20)17-21/h3-4,6-9,16-17,30H,5,10-15,18-19H2,1-2H3,(H,31,38)(H,32,33,37)
InChIKeyHXKFSSUTIFJUAV-UHFFFAOYSA-N
XLogP3.31
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,4'-piperidine]-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,4'-piperidine]-8-carboxamide?
The IUPAC name of N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,4'-piperidine]-8-carboxamide (CID 67235703) is N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,4'-piperidine]-8-carboxamide.
What is the SMILES notation for N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,4'-piperidine]-8-carboxamide?
The canonical SMILES for N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,4'-piperidine]-8-carboxamide is CN(C)CCCn1c(NC(=O)c2ccc3cc4n(c3c2)CC2(CCNCC2)CNC4=O)nc2ccccc21.
What is the InChIKey of N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,4'-piperidine]-8-carboxamide?
The InChIKey is HXKFSSUTIFJUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-34(2)14-5-15-35-23-7-4-3-6-22(23)32-28(35)33-26(37)21-9-8-20-16-25-27(38)31-18-29(10-12-30-13-11-29)19-36(25)24(20)17-21/h3-4,6-9,16-17,30H,5,10-15,18-19H2,1-2H3,(H,31,38)(H,32,33,37).
What are the key properties of N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,4'-piperidine]-8-carboxamide?
N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,4'-piperidine]-8-carboxamide has a molecular weight of 513.65 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,4'-piperidine]-8-carboxamide is sourced from PubChem (CID 67235703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).