N-[2-(1H-benzimidazol-2-yl)ethyl]-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide

C25H37N5O — CID 110195742

IUPACN-[2-(1H-benzimidazol-2-yl)ethyl]-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESCN1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C25H37N5O/c1-29-17-18-7-5-15-30-16-6-8-19(25(18)30)22(29)11-4-12-24(31)26-14-13-23-27-20-9-2-3-10-21(20)28-23/h2-3,9-10,18-19,22,25H,4-8,11-17H2,1H3,(H,26,31)(H,27,28)/t18-,19+,22+,25-/m0/s1
InChIKeyLASULZPXPWLLEC-BBVKZKKFSA-N
MW423.61 g/mol
LogP3.20
Rot. Bonds7

About N-[2-(1H-benzimidazol-2-yl)ethyl]-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide

N-[2-(1H-benzimidazol-2-yl)ethyl]-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (PubChem CID 110195742) has the molecular formula C25H37N5O and a molecular weight of 423.61 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)ethyl]-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)ethyl]-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
PubChem CID110195742
Molecular FormulaC25H37N5O
Molecular Weight423.61 g/mol
Exact Mass423.30
IUPAC NameN-[2-(1H-benzimidazol-2-yl)ethyl]-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESCN1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C25H37N5O/c1-29-17-18-7-5-15-30-16-6-8-19(25(18)30)22(29)11-4-12-24(31)26-14-13-23-27-20-9-2-3-10-21(20)28-23/h2-3,9-10,18-19,22,25H,4-8,11-17H2,1H3,(H,26,31)(H,27,28)/t18-,19+,22+,25-/m0/s1
InChIKeyLASULZPXPWLLEC-BBVKZKKFSA-N
XLogP3.20
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-(1H-benzimidazol-2-yl)ethyl]-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (CID 110195742) is N-[2-(1H-benzimidazol-2-yl)ethyl]-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)ethyl]-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)ethyl]-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is CN1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCc1nc2ccccc2[nH]1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)ethyl]-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The InChIKey is LASULZPXPWLLEC-BBVKZKKFSA-N. The full InChI is InChI=1S/C25H37N5O/c1-29-17-18-7-5-15-30-16-6-8-19(25(18)30)22(29)11-4-12-24(31)26-14-13-23-27-20-9-2-3-10-21(20)28-23/h2-3,9-10,18-19,22,25H,4-8,11-17H2,1H3,(H,26,31)(H,27,28)/t18-,19+,22+,25-/m0/s1.
What are the key properties of N-[2-(1H-benzimidazol-2-yl)ethyl]-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide has a molecular weight of 423.61 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)ethyl]-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is sourced from PubChem (CID 110195742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).