3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide

C37H44N4O7 — CID 171141133

IUPAC3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide
SMILESCOc1ccc(C(CC(=O)NC2CCN(c3ncccn3)CC2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1
InChIInChI=1S/C37H44N4O7/c1-24-8-6-11-28(42)10-5-3-4-9-26-22-31(43)34(35(45)33(26)36(46)48-24)30(25-12-14-29(47-2)15-13-25)23-32(44)40-27-16-20-41(21-17-27)37-38-18-7-19-39-37/h4,7,9,12-15,18-19,22,24,27,30,43,45H,3,5-6,8,10-11,16-17,20-21,23H2,1-2H3,(H,40,44)/t24-,30?/m0/s1
InChIKeyCTBBVOJYGUCEQO-YJJLJQPASA-N
MW656.78 g/mol
LogP5.69
Rot. Bonds7

About 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide

3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide (PubChem CID 171141133) has the molecular formula C37H44N4O7 and a molecular weight of 656.78 g/mol. Its IUPAC name is 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide.

Molecular Properties

Compound Name3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide
PubChem CID171141133
Molecular FormulaC37H44N4O7
Molecular Weight656.78 g/mol
Exact Mass656.32
IUPAC Name3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide
SMILESCOc1ccc(C(CC(=O)NC2CCN(c3ncccn3)CC2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1
InChIInChI=1S/C37H44N4O7/c1-24-8-6-11-28(42)10-5-3-4-9-26-22-31(43)34(35(45)33(26)36(46)48-24)30(25-12-14-29(47-2)15-13-25)23-32(44)40-27-16-20-41(21-17-27)37-38-18-7-19-39-37/h4,7,9,12-15,18-19,22,24,27,30,43,45H,3,5-6,8,10-11,16-17,20-21,23H2,1-2H3,(H,40,44)/t24-,30?/m0/s1
InChIKeyCTBBVOJYGUCEQO-YJJLJQPASA-N
XLogP5.69
TPSA151.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide?
The IUPAC name of 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide (CID 171141133) is 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide.
What is the SMILES notation for 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide?
The canonical SMILES for 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide is COc1ccc(C(CC(=O)NC2CCN(c3ncccn3)CC2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1.
What is the InChIKey of 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide?
The InChIKey is CTBBVOJYGUCEQO-YJJLJQPASA-N. The full InChI is InChI=1S/C37H44N4O7/c1-24-8-6-11-28(42)10-5-3-4-9-26-22-31(43)34(35(45)33(26)36(46)48-24)30(25-12-14-29(47-2)15-13-25)23-32(44)40-27-16-20-41(21-17-27)37-38-18-7-19-39-37/h4,7,9,12-15,18-19,22,24,27,30,43,45H,3,5-6,8,10-11,16-17,20-21,23H2,1-2H3,(H,40,44)/t24-,30?/m0/s1.
What are the key properties of 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide?
3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide has a molecular weight of 656.78 g/mol, XLogP of 5.69, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide is sourced from PubChem (CID 171141133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).