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

C23H39N3O2 — CID 110194848

IUPAC4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide
SMILESCCCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCC1CC1
InChIInChI=1S/C23H39N3O2/c1-2-6-22(28)26-16-18-7-4-13-25-14-5-8-19(23(18)25)20(26)9-3-10-21(27)24-15-17-11-12-17/h17-20,23H,2-16H2,1H3,(H,24,27)/t18-,19+,20+,23-/m0/s1
InChIKeyOBFFDLDKYQVOCR-VAWZGJIGSA-N
MW389.58 g/mol
LogP3.18
Rot. Bonds8

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

4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide (PubChem CID 110194848) has the molecular formula C23H39N3O2 and a molecular weight of 389.58 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide
PubChem CID110194848
Molecular FormulaC23H39N3O2
Molecular Weight389.58 g/mol
Exact Mass389.30
IUPAC Name4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide
SMILESCCCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCC1CC1
InChIInChI=1S/C23H39N3O2/c1-2-6-22(28)26-16-18-7-4-13-25-14-5-8-19(23(18)25)20(26)9-3-10-21(27)24-15-17-11-12-17/h17-20,23H,2-16H2,1H3,(H,24,27)/t18-,19+,20+,23-/m0/s1
InChIKeyOBFFDLDKYQVOCR-VAWZGJIGSA-N
XLogP3.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.58
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide (CID 110194848) is 4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide is CCCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCC1CC1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide?
The InChIKey is OBFFDLDKYQVOCR-VAWZGJIGSA-N. The full InChI is InChI=1S/C23H39N3O2/c1-2-6-22(28)26-16-18-7-4-13-25-14-5-8-19(23(18)25)20(26)9-3-10-21(27)24-15-17-11-12-17/h17-20,23H,2-16H2,1H3,(H,24,27)/t18-,19+,20+,23-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide?
4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide has a molecular weight of 389.58 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide is sourced from PubChem (CID 110194848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).