5-[(8S)-3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3,10-diazatetracyclo[6.5.1.01,6.07,11]tetradecane-10-carbonyl]-1H-pyridin-2-one

C31H39N3O3 — CID 146232372

About 5-[(8S)-3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3,10-diazatetracyclo[6.5.1.01,6.07,11]tetradecane-10-carbonyl]-1H-pyridin-2-one

5-[(8S)-3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3,10-diazatetracyclo[6.5.1.01,6.07,11]tetradecane-10-carbonyl]-1H-pyridin-2-one (PubChem CID 146232372) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is 5-[(8S)-3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3,10-diazatetracyclo[6.5.1.01,6.07,11]tetradecane-10-carbonyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 5-[(8S)-3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3,10-diazatetracyclo[6.5.1.01,6.07,11]tetradecane-10-carbonyl]-1H-pyridin-2-one
• PubChem CID: 146232372
• Molecular Formula: C31H39N3O3
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.30
• IUPAC Name: 5-[(8S)-3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3,10-diazatetracyclo[6.5.1.01,6.07,11]tetradecane-10-carbonyl]-1H-pyridin-2-one
• SMILES: CCc1ccc(O)cc1C12CCN(CC3CC3)C(C)C13CCC1C2[C@@H](CN1C(=O)c1ccc(=O)[nH]c1)C3
• InChI: InChI=1S/C31H39N3O3/c1-3-21-6-8-24(35)14-25(21)31-12-13-33(17-20-4-5-20)19(2)30(31)11-10-26-28(31)23(15-30)18-34(26)29(37)22-7-9-27(36)32-16-22/h6-9,14,16,19-20,23,26,28,35H,3-5,10-13,15,17-18H2,1-2H3,(H,32,36)/t19?,23-,26?,28?,30?,31?/m1/s1
• InChIKey: TZFBZXDRDDOQEQ-UBKVHODSSA-N
• XLogP: 4.33
• TPSA: 76.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(8S)-3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3,10-diazatetracyclo[6.5.1.01,6.07,11]tetradecane-10-carbonyl]-1H-pyridin-2-one?

The IUPAC name of 5-[(8S)-3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3,10-diazatetracyclo[6.5.1.01,6.07,11]tetradecane-10-carbonyl]-1H-pyridin-2-one (CID 146232372) is 5-[(8S)-3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3,10-diazatetracyclo[6.5.1.01,6.07,11]tetradecane-10-carbonyl]-1H-pyridin-2-one.

What is the SMILES notation for 5-[(8S)-3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3,10-diazatetracyclo[6.5.1.01,6.07,11]tetradecane-10-carbonyl]-1H-pyridin-2-one?

The canonical SMILES for 5-[(8S)-3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3,10-diazatetracyclo[6.5.1.01,6.07,11]tetradecane-10-carbonyl]-1H-pyridin-2-one is CCc1ccc(O)cc1C12CCN(CC3CC3)C(C)C13CCC1C2[C@@H](CN1C(=O)c1ccc(=O)[nH]c1)C3.

What is the InChIKey of 5-[(8S)-3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3,10-diazatetracyclo[6.5.1.01,6.07,11]tetradecane-10-carbonyl]-1H-pyridin-2-one?

The InChIKey is TZFBZXDRDDOQEQ-UBKVHODSSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-3-21-6-8-24(35)14-25(21)31-12-13-33(17-20-4-5-20)19(2)30(31)11-10-26-28(31)23(15-30)18-34(26)29(37)22-7-9-27(36)32-16-22/h6-9,14,16,19-20,23,26,28,35H,3-5,10-13,15,17-18H2,1-2H3,(H,32,36)/t19?,23-,26?,28?,30?,31?/m1/s1.

What are the key properties of 5-[(8S)-3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3,10-diazatetracyclo[6.5.1.01,6.07,11]tetradecane-10-carbonyl]-1H-pyridin-2-one?

5-[(8S)-3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3,10-diazatetracyclo[6.5.1.01,6.07,11]tetradecane-10-carbonyl]-1H-pyridin-2-one has a molecular weight of 501.67 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(8S)-3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3,10-diazatetracyclo[6.5.1.01,6.07,11]tetradecane-10-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 146232372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).