7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one

C32H34ClN5O3 — CID 166817715

IUPAC7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one
SMILESC=CC(=O)N1CC(Cn2c(=O)c(N3CCC[C@H](N(C)C)C3)nc3cc(-c4cc(O)cc5ccccc45)c(Cl)cc32)C1
InChIInChI=1S/C32H34ClN5O3/c1-4-30(40)37-16-20(17-37)18-38-29-15-27(33)26(25-13-23(39)12-21-8-5-6-10-24(21)25)14-28(29)34-31(32(38)41)36-11-7-9-22(19-36)35(2)3/h4-6,8,10,12-15,20,22,39H,1,7,9,11,16-19H2,2-3H3/t22-/m0/s1
InChIKeyCYWMRNBGYNEAGY-QFIPXVFZSA-N
MW572.11 g/mol
LogP4.75
Rot. Bonds6

About 7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one

7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one (PubChem CID 166817715) has the molecular formula C32H34ClN5O3 and a molecular weight of 572.11 g/mol. Its IUPAC name is 7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one.

Molecular Properties

Compound Name7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one
PubChem CID166817715
Molecular FormulaC32H34ClN5O3
Molecular Weight572.11 g/mol
Exact Mass571.24
IUPAC Name7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one
SMILESC=CC(=O)N1CC(Cn2c(=O)c(N3CCC[C@H](N(C)C)C3)nc3cc(-c4cc(O)cc5ccccc45)c(Cl)cc32)C1
InChIInChI=1S/C32H34ClN5O3/c1-4-30(40)37-16-20(17-37)18-38-29-15-27(33)26(25-13-23(39)12-21-8-5-6-10-24(21)25)14-28(29)34-31(32(38)41)36-11-7-9-22(19-36)35(2)3/h4-6,8,10,12-15,20,22,39H,1,7,9,11,16-19H2,2-3H3/t22-/m0/s1
InChIKeyCYWMRNBGYNEAGY-QFIPXVFZSA-N
XLogP4.75
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.11
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one 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 7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one?
The IUPAC name of 7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one (CID 166817715) is 7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one.
What is the SMILES notation for 7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one?
The canonical SMILES for 7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one is C=CC(=O)N1CC(Cn2c(=O)c(N3CCC[C@H](N(C)C)C3)nc3cc(-c4cc(O)cc5ccccc45)c(Cl)cc32)C1.
What is the InChIKey of 7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one?
The InChIKey is CYWMRNBGYNEAGY-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H34ClN5O3/c1-4-30(40)37-16-20(17-37)18-38-29-15-27(33)26(25-13-23(39)12-21-8-5-6-10-24(21)25)14-28(29)34-31(32(38)41)36-11-7-9-22(19-36)35(2)3/h4-6,8,10,12-15,20,22,39H,1,7,9,11,16-19H2,2-3H3/t22-/m0/s1.
What are the key properties of 7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one?
7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one has a molecular weight of 572.11 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one is sourced from PubChem (CID 166817715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).