N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide

C24H41N3O2 — CID 110194819

IUPACN-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESCC(C)CC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCC1CC1
InChIInChI=1S/C24H41N3O2/c1-17(2)14-23(29)27-16-19-6-4-12-26-13-5-7-20(24(19)26)21(27)8-3-9-22(28)25-15-18-10-11-18/h17-21,24H,3-16H2,1-2H3,(H,25,28)/t19-,20+,21+,24-/m0/s1
InChIKeyURLBHMHMBWPVJT-BLRYILKCSA-N
MW403.61 g/mol
LogP3.43
Rot. Bonds8

About N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide

N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (PubChem CID 110194819) has the molecular formula C24H41N3O2 and a molecular weight of 403.61 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
PubChem CID110194819
Molecular FormulaC24H41N3O2
Molecular Weight403.61 g/mol
Exact Mass403.32
IUPAC NameN-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESCC(C)CC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCC1CC1
InChIInChI=1S/C24H41N3O2/c1-17(2)14-23(29)27-16-19-6-4-12-26-13-5-7-20(24(19)26)21(27)8-3-9-22(28)25-15-18-10-11-18/h17-21,24H,3-16H2,1-2H3,(H,25,28)/t19-,20+,21+,24-/m0/s1
InChIKeyURLBHMHMBWPVJT-BLRYILKCSA-N
XLogP3.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.61
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-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-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The IUPAC name of N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (CID 110194819) is N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is CC(C)CC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The InChIKey is URLBHMHMBWPVJT-BLRYILKCSA-N. The full InChI is InChI=1S/C24H41N3O2/c1-17(2)14-23(29)27-16-19-6-4-12-26-13-5-7-20(24(19)26)21(27)8-3-9-22(28)25-15-18-10-11-18/h17-21,24H,3-16H2,1-2H3,(H,25,28)/t19-,20+,21+,24-/m0/s1.
What are the key properties of N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide has a molecular weight of 403.61 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(3-methylbutanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is sourced from PubChem (CID 110194819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).