4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-propan-2-ylbutanamide

C20H35N3O2 — CID 110195795

IUPAC4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-propan-2-ylbutanamide
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NC(C)C
InChIInChI=1S/C20H35N3O2/c1-14(2)21-19(25)10-4-9-18-17-8-6-12-22-11-5-7-16(20(17)22)13-23(18)15(3)24/h14,16-18,20H,4-13H2,1-3H3,(H,21,25)/t16-,17+,18+,20-/m0/s1
InChIKeyPSCGTRAYDAKAQH-XFKSJGNHSA-N
MW349.52 g/mol
LogP2.40
Rot. Bonds5

About 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-propan-2-ylbutanamide

4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-propan-2-ylbutanamide (PubChem CID 110195795) has the molecular formula C20H35N3O2 and a molecular weight of 349.52 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-propan-2-ylbutanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-propan-2-ylbutanamide
PubChem CID110195795
Molecular FormulaC20H35N3O2
Molecular Weight349.52 g/mol
Exact Mass349.27
IUPAC Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-propan-2-ylbutanamide
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NC(C)C
InChIInChI=1S/C20H35N3O2/c1-14(2)21-19(25)10-4-9-18-17-8-6-12-22-11-5-7-16(20(17)22)13-23(18)15(3)24/h14,16-18,20H,4-13H2,1-3H3,(H,21,25)/t16-,17+,18+,20-/m0/s1
InChIKeyPSCGTRAYDAKAQH-XFKSJGNHSA-N
XLogP2.40
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-propan-2-ylbutanamide 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-propan-2-ylbutanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-propan-2-ylbutanamide (CID 110195795) is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-propan-2-ylbutanamide.
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-propan-2-ylbutanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-propan-2-ylbutanamide is CC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NC(C)C.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-propan-2-ylbutanamide?
The InChIKey is PSCGTRAYDAKAQH-XFKSJGNHSA-N. The full InChI is InChI=1S/C20H35N3O2/c1-14(2)21-19(25)10-4-9-18-17-8-6-12-22-11-5-7-16(20(17)22)13-23(18)15(3)24/h14,16-18,20H,4-13H2,1-3H3,(H,21,25)/t16-,17+,18+,20-/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-propan-2-ylbutanamide?
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-propan-2-ylbutanamide has a molecular weight of 349.52 g/mol, XLogP of 2.40, 5 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-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-propan-2-ylbutanamide is sourced from PubChem (CID 110195795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).