4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide

C27H37N5O2 — CID 110194882

IUPAC4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
SMILESCCn1nccc1C(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)Nc1ccccc1
InChIInChI=1S/C27H37N5O2/c1-2-32-24(15-16-28-32)27(34)31-19-20-9-7-17-30-18-8-12-22(26(20)30)23(31)13-6-14-25(33)29-21-10-4-3-5-11-21/h3-5,10-11,15-16,20,22-23,26H,2,6-9,12-14,17-19H2,1H3,(H,29,33)/t20-,22+,23+,26-/m0/s1
InChIKeyVUBMONAQIQRTAD-IOUIBGKWSA-N
MW463.63 g/mol
LogP4.03
Rot. Bonds7

About 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide

4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide (PubChem CID 110194882) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
PubChem CID110194882
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC Name4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
SMILESCCn1nccc1C(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)Nc1ccccc1
InChIInChI=1S/C27H37N5O2/c1-2-32-24(15-16-28-32)27(34)31-19-20-9-7-17-30-18-8-12-22(26(20)30)23(31)13-6-14-25(33)29-21-10-4-3-5-11-21/h3-5,10-11,15-16,20,22-23,26H,2,6-9,12-14,17-19H2,1H3,(H,29,33)/t20-,22+,23+,26-/m0/s1
InChIKeyVUBMONAQIQRTAD-IOUIBGKWSA-N
XLogP4.03
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide (CID 110194882) is 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-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-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide is CCn1nccc1C(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)Nc1ccccc1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide?
The InChIKey is VUBMONAQIQRTAD-IOUIBGKWSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-2-32-24(15-16-28-32)27(34)31-19-20-9-7-17-30-18-8-12-22(26(20)30)23(31)13-6-14-25(33)29-21-10-4-3-5-11-21/h3-5,10-11,15-16,20,22-23,26H,2,6-9,12-14,17-19H2,1H3,(H,29,33)/t20-,22+,23+,26-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide?
4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide has a molecular weight of 463.63 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide is sourced from PubChem (CID 110194882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).