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

C24H41N3O2 — CID 110195796

IUPAC4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)-N-propylbutanamide
SMILESCCCN(CC1CC1)C(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(C)=O)[C@@H]23
InChIInChI=1S/C24H41N3O2/c1-3-13-26(16-19-11-12-19)23(29)10-4-9-22-21-8-6-15-25-14-5-7-20(24(21)25)17-27(22)18(2)28/h19-22,24H,3-17H2,1-2H3/t20-,21+,22+,24-/m0/s1
InChIKeyBWUGNUXNIZUWOO-NXYDZRKXSA-N
MW403.61 g/mol
LogP3.53
Rot. Bonds8

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

4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)-N-propylbutanamide (PubChem CID 110195796) has the molecular formula C24H41N3O2 and a molecular weight of 403.61 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)-N-propylbutanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)-N-propylbutanamide
PubChem CID110195796
Molecular FormulaC24H41N3O2
Molecular Weight403.61 g/mol
Exact Mass403.32
IUPAC Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)-N-propylbutanamide
SMILESCCCN(CC1CC1)C(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(C)=O)[C@@H]23
InChIInChI=1S/C24H41N3O2/c1-3-13-26(16-19-11-12-19)23(29)10-4-9-22-21-8-6-15-25-14-5-7-20(24(21)25)17-27(22)18(2)28/h19-22,24H,3-17H2,1-2H3/t20-,21+,22+,24-/m0/s1
InChIKeyBWUGNUXNIZUWOO-NXYDZRKXSA-N
XLogP3.53
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.61
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)-N-propylbutanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)-N-propylbutanamide (CID 110195796) is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)-N-propylbutanamide.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)-N-propylbutanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)-N-propylbutanamide is CCCN(CC1CC1)C(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(C)=O)[C@@H]23.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)-N-propylbutanamide?
The InChIKey is BWUGNUXNIZUWOO-NXYDZRKXSA-N. The full InChI is InChI=1S/C24H41N3O2/c1-3-13-26(16-19-11-12-19)23(29)10-4-9-22-21-8-6-15-25-14-5-7-20(24(21)25)17-27(22)18(2)28/h19-22,24H,3-17H2,1-2H3/t20-,21+,22+,24-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)-N-propylbutanamide?
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)-N-propylbutanamide has a molecular weight of 403.61 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(cyclopropylmethyl)-N-propylbutanamide is sourced from PubChem (CID 110195796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).