4-[(5R,6R,9S,13S)-7-(furan-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide

C26H33N3O3 — CID 110875395

IUPAC4-[(5R,6R,9S,13S)-7-(furan-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
SMILESO=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1ccco1)[C@@H]23)Nc1ccccc1
InChIInChI=1S/C26H33N3O3/c30-24(27-20-9-2-1-3-10-20)14-4-12-22-21-11-6-16-28-15-5-8-19(25(21)28)18-29(22)26(31)23-13-7-17-32-23/h1-3,7,9-10,13,17,19,21-22,25H,4-6,8,11-12,14-16,18H2,(H,27,30)/t19-,21+,22+,25-/m0/s1
InChIKeyWOULMOBSHCSPDF-XSARVHFWSA-N
MW435.57 g/mol
LogP4.40
Rot. Bonds6

About 4-[(5R,6R,9S,13S)-7-(furan-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide

4-[(5R,6R,9S,13S)-7-(furan-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide (PubChem CID 110875395) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-(furan-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-(furan-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
PubChem CID110875395
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name4-[(5R,6R,9S,13S)-7-(furan-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
SMILESO=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1ccco1)[C@@H]23)Nc1ccccc1
InChIInChI=1S/C26H33N3O3/c30-24(27-20-9-2-1-3-10-20)14-4-12-22-21-11-6-16-28-15-5-8-19(25(21)28)18-29(22)26(31)23-13-7-17-32-23/h1-3,7,9-10,13,17,19,21-22,25H,4-6,8,11-12,14-16,18H2,(H,27,30)/t19-,21+,22+,25-/m0/s1
InChIKeyWOULMOBSHCSPDF-XSARVHFWSA-N
XLogP4.40
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5R,6R,9S,13S)-7-(cyclopropanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
CID 110194869
4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
CID 110194870
4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-pyridin-3-ylbutanamide
CID 110875457
(5R,6R,9S,13S)-6-(4-anilino-4-oxobutyl)-N-(2-methoxy-5-methylphenyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide
CID 110875400
4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-morpholin-4-ylethyl)butanamide
CID 110195906
4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
CID 110195913
4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-phenylethyl)butanamide
CID 110195689
4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide
CID 110194907
4-[(5R,6R,9R,13S)-7-[(3-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 90676694
4-[(5R,6R,9R,13S)-7-[(3-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 90676695
N-(pyridin-3-ylmethyl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110195773
N-(1-benzylpiperidin-4-yl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110875488

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-(furan-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-(furan-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide (CID 110875395) is 4-[(5R,6R,9S,13S)-7-(furan-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-(furan-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-(furan-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide is O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1ccco1)[C@@H]23)Nc1ccccc1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-(furan-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide?
The InChIKey is WOULMOBSHCSPDF-XSARVHFWSA-N. The full InChI is InChI=1S/C26H33N3O3/c30-24(27-20-9-2-1-3-10-20)14-4-12-22-21-11-6-16-28-15-5-8-19(25(21)28)18-29(22)26(31)23-13-7-17-32-23/h1-3,7,9-10,13,17,19,21-22,25H,4-6,8,11-12,14-16,18H2,(H,27,30)/t19-,21+,22+,25-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-(furan-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide?
4-[(5R,6R,9S,13S)-7-(furan-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide has a molecular weight of 435.57 g/mol, XLogP of 4.40, 6 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-(furan-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide is sourced from PubChem (CID 110875395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).