1-[(2S,4S)-4-[8-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-(isocyanomethyl)piperidin-1-yl]prop-2-en-1-one

C33H33ClFN7O3 — CID 159341044

IUPAC1-[(2S,4S)-4-[8-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-(isocyanomethyl)piperidin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]C[C@@H]1C[C@@H](n2cnc3c(N4CC(N(C)C)C4)nc4c(F)c(-c5cccc6c5OCCO6)c(Cl)cc4c32)CCN1C(=O)C=C
InChIInChI=1S/C33H33ClFN7O3/c1-5-26(43)41-10-9-19(13-20(41)15-36-2)42-18-37-30-31(42)23-14-24(34)27(22-7-6-8-25-32(22)45-12-11-44-25)28(35)29(23)38-33(30)40-16-21(17-40)39(3)4/h5-8,14,18-21H,1,9-13,15-17H2,3-4H3/t19-,20-/m0/s1
InChIKeyLGDJKJRQRAEWAF-PMACEKPBSA-N
MW630.12 g/mol
LogP5.20
Rot. Bonds6

About 1-[(2S,4S)-4-[8-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-(isocyanomethyl)piperidin-1-yl]prop-2-en-1-one

1-[(2S,4S)-4-[8-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-(isocyanomethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 159341044) has the molecular formula C33H33ClFN7O3 and a molecular weight of 630.12 g/mol. Its IUPAC name is 1-[(2S,4S)-4-[8-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-(isocyanomethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-4-[8-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-(isocyanomethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID159341044
Molecular FormulaC33H33ClFN7O3
Molecular Weight630.12 g/mol
Exact Mass629.23
IUPAC Name1-[(2S,4S)-4-[8-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-(isocyanomethyl)piperidin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]C[C@@H]1C[C@@H](n2cnc3c(N4CC(N(C)C)C4)nc4c(F)c(-c5cccc6c5OCCO6)c(Cl)cc4c32)CCN1C(=O)C=C
InChIInChI=1S/C33H33ClFN7O3/c1-5-26(43)41-10-9-19(13-20(41)15-36-2)42-18-37-30-31(42)23-14-24(34)27(22-7-6-8-25-32(22)45-12-11-44-25)28(35)29(23)38-33(30)40-16-21(17-40)39(3)4/h5-8,14,18-21H,1,9-13,15-17H2,3-4H3/t19-,20-/m0/s1
InChIKeyLGDJKJRQRAEWAF-PMACEKPBSA-N
XLogP5.20
TPSA80.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.12
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2S,4S)-4-[8-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-(isocyanomethyl)piperidin-1-yl]prop-2-en-1-one 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

2-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-quinolin-8-ylimidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
CID 162462990
4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidine-2-carbonitrile
CID 162462937
2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(2-methoxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
CID 162462985
2-[(2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorotriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
CID 161302970
2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
CID 156892212
2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-6-oxoimidazo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
CID 165172456
2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]acetonitrile
CID 158685695
(E)-1-[4-[8-chloro-7-(2-chloro-3-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 166803666
tert-butyl (2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-(2-hydroxyethyl)piperidine-1-carboxylate
CID 156892364
1-[4-[8-chloro-6-fluoro-4,7-bis(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 160803631
1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-6-hydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171413322
2-[(2S,4S)-4-[8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
CID 156892332

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-[8-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-(isocyanomethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S,4S)-4-[8-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-(isocyanomethyl)piperidin-1-yl]prop-2-en-1-one (CID 159341044) is 1-[(2S,4S)-4-[8-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-(isocyanomethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S,4S)-4-[8-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-(isocyanomethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S,4S)-4-[8-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-(isocyanomethyl)piperidin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@@H]1C[C@@H](n2cnc3c(N4CC(N(C)C)C4)nc4c(F)c(-c5cccc6c5OCCO6)c(Cl)cc4c32)CCN1C(=O)C=C.
What is the InChIKey of 1-[(2S,4S)-4-[8-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-(isocyanomethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is LGDJKJRQRAEWAF-PMACEKPBSA-N. The full InChI is InChI=1S/C33H33ClFN7O3/c1-5-26(43)41-10-9-19(13-20(41)15-36-2)42-18-37-30-31(42)23-14-24(34)27(22-7-6-8-25-32(22)45-12-11-44-25)28(35)29(23)38-33(30)40-16-21(17-40)39(3)4/h5-8,14,18-21H,1,9-13,15-17H2,3-4H3/t19-,20-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-[8-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-(isocyanomethyl)piperidin-1-yl]prop-2-en-1-one?
1-[(2S,4S)-4-[8-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-(isocyanomethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 630.12 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-[8-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-(isocyanomethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159341044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).