methyl 6-[4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-2-hydroxy-2-methylpiperazin-1-yl]pyridine-3-carboxylate

C31H29N5O3 — CID 140791943

IUPACmethyl 6-[4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-2-hydroxy-2-methylpiperazin-1-yl]pyridine-3-carboxylate
SMILES[C-]#[N+]c1ccc(-c2cccc3c(C4CC4)c(N4CCN(c5ccc(C(=O)OC)cn5)C(C)(O)C4)cnc23)cc1
InChIInChI=1S/C31H29N5O3/c1-31(38)19-35(15-16-36(31)27-14-11-22(17-33-27)30(37)39-3)26-18-34-29-24(20-9-12-23(32-2)13-10-20)5-4-6-25(29)28(26)21-7-8-21/h4-6,9-14,17-18,21,38H,7-8,15-16,19H2,1,3H3
InChIKeyGJRZMSABKLEQOT-UHFFFAOYSA-N
MW519.61 g/mol
LogP5.55
Rot. Bonds5

About methyl 6-[4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-2-hydroxy-2-methylpiperazin-1-yl]pyridine-3-carboxylate

methyl 6-[4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-2-hydroxy-2-methylpiperazin-1-yl]pyridine-3-carboxylate (PubChem CID 140791943) has the molecular formula C31H29N5O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is methyl 6-[4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-2-hydroxy-2-methylpiperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-2-hydroxy-2-methylpiperazin-1-yl]pyridine-3-carboxylate
PubChem CID140791943
Molecular FormulaC31H29N5O3
Molecular Weight519.61 g/mol
Exact Mass519.23
IUPAC Namemethyl 6-[4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-2-hydroxy-2-methylpiperazin-1-yl]pyridine-3-carboxylate
SMILES[C-]#[N+]c1ccc(-c2cccc3c(C4CC4)c(N4CCN(c5ccc(C(=O)OC)cn5)C(C)(O)C4)cnc23)cc1
InChIInChI=1S/C31H29N5O3/c1-31(38)19-35(15-16-36(31)27-14-11-22(17-33-27)30(37)39-3)26-18-34-29-24(20-9-12-23(32-2)13-10-20)5-4-6-25(29)28(26)21-7-8-21/h4-6,9-14,17-18,21,38H,7-8,15-16,19H2,1,3H3
InChIKeyGJRZMSABKLEQOT-UHFFFAOYSA-N
XLogP5.55
TPSA83.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-[4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-2-hydroxy-2-methylpiperazin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

Methyl 3-(3-(1-(quinolin-2-yl)azetidin-3-yl)pyrazin-2-yl)benzoate
CID 58547203
6-[(R)-4-(4-Benzyl-phthalazin-1-yl)-2-methyl-piperazin-1-yl]-nicotinic acid ethyl ester
CID 59240661
Ethyl 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]isoquinoline-4-carboxylate
CID 16030628
Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate
CID 134133221
Methyl 6-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]pyridine-3-carboxylate
CID 130366429
6-[4-(1-Quinoxalin-6-ylethyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 130376927
Methyl 1-(4-phenylpiperazin-1-yl)isoquinoline-4-carboxylate
CID 22581198
[(1S)-1-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethyl] 2-methyl-1,8-naphthyridine-3-carboxylate
CID 66633784
1-[4-Morpholin-4-yl-3-(trifluoromethyl)phenyl]ethyl 2-methyl-1,8-naphthyridine-3-carboxylate
CID 66633785
2-Methyl-5-[1-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethyl]-1,8-naphthyridine-3-carboxylic acid
CID 66746178
Methyl 3-[3-(3-fluoro-1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate
CID 70168836
Methyl 6-amino-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxylate
CID 89537509

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-2-hydroxy-2-methylpiperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-2-hydroxy-2-methylpiperazin-1-yl]pyridine-3-carboxylate (CID 140791943) is methyl 6-[4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-2-hydroxy-2-methylpiperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-2-hydroxy-2-methylpiperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-2-hydroxy-2-methylpiperazin-1-yl]pyridine-3-carboxylate is [C-]#[N+]c1ccc(-c2cccc3c(C4CC4)c(N4CCN(c5ccc(C(=O)OC)cn5)C(C)(O)C4)cnc23)cc1.
What is the InChIKey of methyl 6-[4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-2-hydroxy-2-methylpiperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is GJRZMSABKLEQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O3/c1-31(38)19-35(15-16-36(31)27-14-11-22(17-33-27)30(37)39-3)26-18-34-29-24(20-9-12-23(32-2)13-10-20)5-4-6-25(29)28(26)21-7-8-21/h4-6,9-14,17-18,21,38H,7-8,15-16,19H2,1,3H3.
What are the key properties of methyl 6-[4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-2-hydroxy-2-methylpiperazin-1-yl]pyridine-3-carboxylate?
methyl 6-[4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-2-hydroxy-2-methylpiperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 519.61 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-2-hydroxy-2-methylpiperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 140791943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).