3-(2-oxo-3H-benzimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide

C25H29N5O2 — CID 131921636

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide
SMILESO=C(CCn1c(=O)[nH]c2ccccc21)NC1C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIInChI=1S/C25H29N5O2/c31-22(10-11-30-21-9-5-4-8-20(21)26-24(30)32)27-23-18-14-28-12-13-29(15-18)17-25(23,16-28)19-6-2-1-3-7-19/h1-9,18,23H,10-17H2,(H,26,32)(H,27,31)
InChIKeySOFNGFUDPRWXIO-UHFFFAOYSA-N
MW431.54 g/mol
LogP1.40
Rot. Bonds5

About 3-(2-oxo-3H-benzimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide

3-(2-oxo-3H-benzimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide (PubChem CID 131921636) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide
PubChem CID131921636
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide
SMILESO=C(CCn1c(=O)[nH]c2ccccc21)NC1C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIInChI=1S/C25H29N5O2/c31-22(10-11-30-21-9-5-4-8-20(21)26-24(30)32)27-23-18-14-28-12-13-29(15-18)17-25(23,16-28)19-6-2-1-3-7-19/h1-9,18,23H,10-17H2,(H,26,32)(H,27,31)
InChIKeySOFNGFUDPRWXIO-UHFFFAOYSA-N
XLogP1.40
TPSA73.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide (CID 131921636) is 3-(2-oxo-3H-benzimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide is O=C(CCn1c(=O)[nH]c2ccccc21)NC1C2CN3CCN(C2)CC1(c1ccccc1)C3.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide?
The InChIKey is SOFNGFUDPRWXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c31-22(10-11-30-21-9-5-4-8-20(21)26-24(30)32)27-23-18-14-28-12-13-29(15-18)17-25(23,16-28)19-6-2-1-3-7-19/h1-9,18,23H,10-17H2,(H,26,32)(H,27,31).
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide?
3-(2-oxo-3H-benzimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide has a molecular weight of 431.54 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide is sourced from PubChem (CID 131921636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).