6-anilino-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxycarbonimidoyl]-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid

C31H35N5O6 — CID 129033704

IUPAC6-anilino-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxycarbonimidoyl]-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(\OC1CN(C(=O)OC(C)(C)C)C1)c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1Nc1ccccc1
InChIInChI=1S/C31H35N5O6/c1-31(2,3)42-30(39)36-18-23(19-36)41-27(32)26-24(20-9-11-22(12-10-20)35-13-15-40-16-14-35)17-25(29(37)38)34-28(26)33-21-7-5-4-6-8-21/h4-12,17,23,32H,13-16,18-19H2,1-3H3,(H,33,34)(H,37,38)/b32-27-
InChIKeyMQUIWWBZPNLOCP-MXNGAVTRSA-N
MW573.65 g/mol
LogP4.99
Rot. Bonds7

About 6-anilino-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxycarbonimidoyl]-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid

6-anilino-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxycarbonimidoyl]-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid (PubChem CID 129033704) has the molecular formula C31H35N5O6 and a molecular weight of 573.65 g/mol. Its IUPAC name is 6-anilino-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxycarbonimidoyl]-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-anilino-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxycarbonimidoyl]-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid
PubChem CID129033704
Molecular FormulaC31H35N5O6
Molecular Weight573.65 g/mol
Exact Mass573.26
IUPAC Name6-anilino-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxycarbonimidoyl]-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(\OC1CN(C(=O)OC(C)(C)C)C1)c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1Nc1ccccc1
InChIInChI=1S/C31H35N5O6/c1-31(2,3)42-30(39)36-18-23(19-36)41-27(32)26-24(20-9-11-22(12-10-20)35-13-15-40-16-14-35)17-25(29(37)38)34-28(26)33-21-7-5-4-6-8-21/h4-12,17,23,32H,13-16,18-19H2,1-3H3,(H,33,34)(H,37,38)/b32-27-
InChIKeyMQUIWWBZPNLOCP-MXNGAVTRSA-N
XLogP4.99
TPSA137.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-(3-chloroanilino)-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid
CID 145290475
6-anilino-5-ethanimidoyl-4-(6-morpholin-4-yl-3-pyridinyl)pyridine-2-carboxylic acid
CID 129023646
ethyl 6-anilino-4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-ethanimidoylpyridine-2-carboxylate
CID 129033707
ethyl 6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate
CID 129033384
tert-butyl 3-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465442
tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane
CID 177361987
tert-butyl 4-[4-(2-chloro-6-morpholin-4-yl-4-pyridinyl)phenyl]piperazine-1-carboxylate
CID 86672044
4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-(3-pyrrolidin-1-ylanilino)pyridine-2-carboxylic acid
CID 145290695
tert-butyl 3-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate
CID 71113692
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl 4-[4-(2H-oxazet-4-yl)phenyl]piperazine-1-carboxylate
CID 142155750
6-anilino-5-(cyclobutanecarboximidoyl)-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]pyridine-2-carboxylic acid
CID 129023897

Frequently Asked Questions

What is the IUPAC name of 6-anilino-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxycarbonimidoyl]-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-anilino-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxycarbonimidoyl]-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid (CID 129033704) is 6-anilino-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxycarbonimidoyl]-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-anilino-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxycarbonimidoyl]-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-anilino-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxycarbonimidoyl]-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid is [H]/N=C(\OC1CN(C(=O)OC(C)(C)C)C1)c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1Nc1ccccc1.
What is the InChIKey of 6-anilino-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxycarbonimidoyl]-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid?
The InChIKey is MQUIWWBZPNLOCP-MXNGAVTRSA-N. The full InChI is InChI=1S/C31H35N5O6/c1-31(2,3)42-30(39)36-18-23(19-36)41-27(32)26-24(20-9-11-22(12-10-20)35-13-15-40-16-14-35)17-25(29(37)38)34-28(26)33-21-7-5-4-6-8-21/h4-12,17,23,32H,13-16,18-19H2,1-3H3,(H,33,34)(H,37,38)/b32-27-.
What are the key properties of 6-anilino-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxycarbonimidoyl]-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid?
6-anilino-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxycarbonimidoyl]-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid has a molecular weight of 573.65 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxycarbonimidoyl]-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 129033704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).