(3S)-N-cyclopentyl-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C27H32N2O5 — CID 1144295

IUPAC(3S)-N-cyclopentyl-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC1CCCC1)[C@H](c1ccc(O)cc1)N(C(=O)[C@@H]1COc2ccccc2O1)C1CCCC1
InChIInChI=1S/C27H32N2O5/c30-21-15-13-18(14-16-21)25(26(31)28-19-7-1-2-8-19)29(20-9-3-4-10-20)27(32)24-17-33-22-11-5-6-12-23(22)34-24/h5-6,11-16,19-20,24-25,30H,1-4,7-10,17H2,(H,28,31)/t24-,25-/m0/s1
InChIKeyADMRRLUKOXVSGY-DQEYMECFSA-N
MW464.56 g/mol
LogP4.10
Rot. Bonds6

About (3S)-N-cyclopentyl-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-cyclopentyl-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1144295) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is (3S)-N-cyclopentyl-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-cyclopentyl-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID1144295
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name(3S)-N-cyclopentyl-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC1CCCC1)[C@H](c1ccc(O)cc1)N(C(=O)[C@@H]1COc2ccccc2O1)C1CCCC1
InChIInChI=1S/C27H32N2O5/c30-21-15-13-18(14-16-21)25(26(31)28-19-7-1-2-8-19)29(20-9-3-4-10-20)27(32)24-17-33-22-11-5-6-12-23(22)34-24/h5-6,11-16,19-20,24-25,30H,1-4,7-10,17H2,(H,28,31)/t24-,25-/m0/s1
InChIKeyADMRRLUKOXVSGY-DQEYMECFSA-N
XLogP4.10
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-cyclopentyl-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(3R)-N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174287
(3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174278
(3S)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174299
(3S)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174254
N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3188429
(3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174311
(3R)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174259
(3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174260
(3S)-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1144322
(3R)-N-benzyl-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1144311
(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2397752
(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2176720

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopentyl-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-cyclopentyl-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1144295) is (3S)-N-cyclopentyl-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-cyclopentyl-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-cyclopentyl-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NC1CCCC1)[C@H](c1ccc(O)cc1)N(C(=O)[C@@H]1COc2ccccc2O1)C1CCCC1.
What is the InChIKey of (3S)-N-cyclopentyl-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ADMRRLUKOXVSGY-DQEYMECFSA-N. The full InChI is InChI=1S/C27H32N2O5/c30-21-15-13-18(14-16-21)25(26(31)28-19-7-1-2-8-19)29(20-9-3-4-10-20)27(32)24-17-33-22-11-5-6-12-23(22)34-24/h5-6,11-16,19-20,24-25,30H,1-4,7-10,17H2,(H,28,31)/t24-,25-/m0/s1.
What are the key properties of (3S)-N-cyclopentyl-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-cyclopentyl-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 464.56 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclopentyl-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1144295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).