1-benzyl-N-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-oxopropyl]benzimidazole-2-carboxamide

C27H32N4O3 — CID 44580043

IUPAC1-benzyl-N-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-oxopropyl]benzimidazole-2-carboxamide
SMILESO=C(NCCC(=O)N1CCC2(CCOCC2)CC1)c1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C27H32N4O3/c32-24(30-16-11-27(12-17-30)13-18-34-19-14-27)10-15-28-26(33)25-29-22-8-4-5-9-23(22)31(25)20-21-6-2-1-3-7-21/h1-9H,10-20H2,(H,28,33)
InChIKeyJVPWICRYXXIDKL-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.62
Rot. Bonds6

About 1-benzyl-N-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-oxopropyl]benzimidazole-2-carboxamide

1-benzyl-N-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-oxopropyl]benzimidazole-2-carboxamide (PubChem CID 44580043) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-benzyl-N-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-oxopropyl]benzimidazole-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-oxopropyl]benzimidazole-2-carboxamide
PubChem CID44580043
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name1-benzyl-N-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-oxopropyl]benzimidazole-2-carboxamide
SMILESO=C(NCCC(=O)N1CCC2(CCOCC2)CC1)c1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C27H32N4O3/c32-24(30-16-11-27(12-17-30)13-18-34-19-14-27)10-15-28-26(33)25-29-22-8-4-5-9-23(22)31(25)20-21-6-2-1-3-7-21/h1-9H,10-20H2,(H,28,33)
InChIKeyJVPWICRYXXIDKL-UHFFFAOYSA-N
XLogP3.62
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-oxopropyl]benzimidazole-2-carboxamide?
The IUPAC name of 1-benzyl-N-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-oxopropyl]benzimidazole-2-carboxamide (CID 44580043) is 1-benzyl-N-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-oxopropyl]benzimidazole-2-carboxamide.
What is the SMILES notation for 1-benzyl-N-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-oxopropyl]benzimidazole-2-carboxamide?
The canonical SMILES for 1-benzyl-N-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-oxopropyl]benzimidazole-2-carboxamide is O=C(NCCC(=O)N1CCC2(CCOCC2)CC1)c1nc2ccccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-oxopropyl]benzimidazole-2-carboxamide?
The InChIKey is JVPWICRYXXIDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c32-24(30-16-11-27(12-17-30)13-18-34-19-14-27)10-15-28-26(33)25-29-22-8-4-5-9-23(22)31(25)20-21-6-2-1-3-7-21/h1-9H,10-20H2,(H,28,33).
What are the key properties of 1-benzyl-N-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-oxopropyl]benzimidazole-2-carboxamide?
1-benzyl-N-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-oxopropyl]benzimidazole-2-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-oxopropyl]benzimidazole-2-carboxamide is sourced from PubChem (CID 44580043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).