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

C27H48N4O2 — CID 110195849

IUPAC4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCC1CCN(C(C)C)CC1
InChIInChI=1S/C27H48N4O2/c1-20(2)29-17-12-22(13-18-29)11-14-28-26(33)10-4-9-25-24-8-6-16-30-15-5-7-23(27(24)30)19-31(25)21(3)32/h20,22-25,27H,4-19H2,1-3H3,(H,28,33)/t23-,24+,25+,27-/m0/s1
InChIKeyDPBQYCHNJNVFGF-FCRYVSRXSA-N
MW460.71 g/mol
LogP3.50
Rot. Bonds8

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

4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide (PubChem CID 110195849) has the molecular formula C27H48N4O2 and a molecular weight of 460.71 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-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide
PubChem CID110195849
Molecular FormulaC27H48N4O2
Molecular Weight460.71 g/mol
Exact Mass460.38
IUPAC Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCC1CCN(C(C)C)CC1
InChIInChI=1S/C27H48N4O2/c1-20(2)29-17-12-22(13-18-29)11-14-28-26(33)10-4-9-25-24-8-6-16-30-15-5-7-23(27(24)30)19-31(25)21(3)32/h20,22-25,27H,4-19H2,1-3H3,(H,28,33)/t23-,24+,25+,27-/m0/s1
InChIKeyDPBQYCHNJNVFGF-FCRYVSRXSA-N
XLogP3.50
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.71
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide 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-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide (CID 110195849) is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide.
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-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide is CC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCC1CCN(C(C)C)CC1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide?
The InChIKey is DPBQYCHNJNVFGF-FCRYVSRXSA-N. The full InChI is InChI=1S/C27H48N4O2/c1-20(2)29-17-12-22(13-18-29)11-14-28-26(33)10-4-9-25-24-8-6-16-30-15-5-7-23(27(24)30)19-31(25)21(3)32/h20,22-25,27H,4-19H2,1-3H3,(H,28,33)/t23-,24+,25+,27-/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-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide?
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide has a molecular weight of 460.71 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide is sourced from PubChem (CID 110195849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).