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

C24H39N3O2 — CID 110194822

IUPAC4-[(5R,6R,9S,13S)-7-(cyclobutanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide
SMILESO=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)C1CCC1)[C@@H]23)NCC1CC1
InChIInChI=1S/C24H39N3O2/c28-22(25-15-17-11-12-17)10-2-9-21-20-8-4-14-26-13-3-7-19(23(20)26)16-27(21)24(29)18-5-1-6-18/h17-21,23H,1-16H2,(H,25,28)/t19-,20+,21+,23-/m0/s1
InChIKeyDTNYKRANCCFKEV-GNXKAVGDSA-N
MW401.60 g/mol
LogP3.18
Rot. Bonds7

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

4-[(5R,6R,9S,13S)-7-(cyclobutanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide (PubChem CID 110194822) has the molecular formula C24H39N3O2 and a molecular weight of 401.60 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-(cyclobutanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-(cyclobutanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide
PubChem CID110194822
Molecular FormulaC24H39N3O2
Molecular Weight401.60 g/mol
Exact Mass401.30
IUPAC Name4-[(5R,6R,9S,13S)-7-(cyclobutanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide
SMILESO=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)C1CCC1)[C@@H]23)NCC1CC1
InChIInChI=1S/C24H39N3O2/c28-22(25-15-17-11-12-17)10-2-9-21-20-8-4-14-26-13-3-7-19(23(20)26)16-27(21)24(29)18-5-1-6-18/h17-21,23H,1-16H2,(H,25,28)/t19-,20+,21+,23-/m0/s1
InChIKeyDTNYKRANCCFKEV-GNXKAVGDSA-N
XLogP3.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-(cyclobutanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-(cyclobutanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide (CID 110194822) is 4-[(5R,6R,9S,13S)-7-(cyclobutanecarbonyl)-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-(cyclobutanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-(cyclobutanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide is O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)C1CCC1)[C@@H]23)NCC1CC1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-(cyclobutanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide?
The InChIKey is DTNYKRANCCFKEV-GNXKAVGDSA-N. The full InChI is InChI=1S/C24H39N3O2/c28-22(25-15-17-11-12-17)10-2-9-21-20-8-4-14-26-13-3-7-19(23(20)26)16-27(21)24(29)18-5-1-6-18/h17-21,23H,1-16H2,(H,25,28)/t19-,20+,21+,23-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-(cyclobutanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide?
4-[(5R,6R,9S,13S)-7-(cyclobutanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide has a molecular weight of 401.60 g/mol, XLogP of 3.18, 7 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-(cyclobutanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)butanamide is sourced from PubChem (CID 110194822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).