N-[4-[(5-chloro-6-isocyano-3-pyridinyl)oxy]cyclohexyl]-6-[4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide

C39H44ClN9O4 — CID 166045131

IUPACN-[4-[(5-chloro-6-isocyano-3-pyridinyl)oxy]cyclohexyl]-6-[4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide
SMILES[C-]#[N+]c1ncc(OC2CCC(NC(=O)c3ccc(N4CCC(C(=O)N5CCN(Cc6cnc7cc(CC)c(=O)[nH]c7c6)CC5)CC4)nc3)CC2)cc1Cl
InChIInChI=1S/C39H44ClN9O4/c1-3-26-19-33-34(46-37(26)50)18-25(21-42-33)24-47-14-16-49(17-15-47)39(52)27-10-12-48(13-11-27)35-9-4-28(22-43-35)38(51)45-29-5-7-30(8-6-29)53-31-20-32(40)36(41-2)44-23-31/h4,9,18-23,27,29-30H,3,5-8,10-17,24H2,1H3,(H,45,51)(H,46,50)
InChIKeyVKKZVQJLGXRUNW-UHFFFAOYSA-N
MW738.29 g/mol
LogP5.16
Rot. Bonds9

About N-[4-[(5-chloro-6-isocyano-3-pyridinyl)oxy]cyclohexyl]-6-[4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide

N-[4-[(5-chloro-6-isocyano-3-pyridinyl)oxy]cyclohexyl]-6-[4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 166045131) has the molecular formula C39H44ClN9O4 and a molecular weight of 738.29 g/mol. Its IUPAC name is N-[4-[(5-chloro-6-isocyano-3-pyridinyl)oxy]cyclohexyl]-6-[4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(5-chloro-6-isocyano-3-pyridinyl)oxy]cyclohexyl]-6-[4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide
PubChem CID166045131
Molecular FormulaC39H44ClN9O4
Molecular Weight738.29 g/mol
Exact Mass737.32
IUPAC NameN-[4-[(5-chloro-6-isocyano-3-pyridinyl)oxy]cyclohexyl]-6-[4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide
SMILES[C-]#[N+]c1ncc(OC2CCC(NC(=O)c3ccc(N4CCC(C(=O)N5CCN(Cc6cnc7cc(CC)c(=O)[nH]c7c6)CC5)CC4)nc3)CC2)cc1Cl
InChIInChI=1S/C39H44ClN9O4/c1-3-26-19-33-34(46-37(26)50)18-25(21-42-33)24-47-14-16-49(17-15-47)39(52)27-10-12-48(13-11-27)35-9-4-28(22-43-35)38(51)45-29-5-7-30(8-6-29)53-31-20-32(40)36(41-2)44-23-31/h4,9,18-23,27,29-30H,3,5-8,10-17,24H2,1H3,(H,45,51)(H,46,50)
InChIKeyVKKZVQJLGXRUNW-UHFFFAOYSA-N
XLogP5.16
TPSA141.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.29
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4-[(5-chloro-6-isocyano-3-pyridinyl)oxy]cyclohexyl]-6-[4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carboxamide
CID 166045097
N-cyclopropyl-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-3-fluoropyridine-2-carboxamide
CID 166088908
tert-butyl 4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide;N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-formylpiperidin-1-yl)pyridazine-3-carboxamide;N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(piperazin-1-ylmethyl)piperidin-1-yl]pyridazine-3-carboxamide;5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydrochloride
CID 167588908
7-[[4-(cyclopropanecarbothioyl)piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one
CID 177022356
6-[[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]pyrrolidin-3-yl]amino]-N-methylpyridine-3-carboxamide
CID 170311157
6-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 168856729
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 134414273
3-ethyl-7-[[4-(2-methylpropanethioyl)piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one
CID 177022419
3-ethyl-7-[[4-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one
CID 168889954
5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-6-methyl-N-(oxolan-3-yl)pyridine-2-carboxamide
CID 175473204
cesium;carbanide;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one
CID 177022352
4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 166082534

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chloro-6-isocyano-3-pyridinyl)oxy]cyclohexyl]-6-[4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[(5-chloro-6-isocyano-3-pyridinyl)oxy]cyclohexyl]-6-[4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide (CID 166045131) is N-[4-[(5-chloro-6-isocyano-3-pyridinyl)oxy]cyclohexyl]-6-[4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[(5-chloro-6-isocyano-3-pyridinyl)oxy]cyclohexyl]-6-[4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[(5-chloro-6-isocyano-3-pyridinyl)oxy]cyclohexyl]-6-[4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide is [C-]#[N+]c1ncc(OC2CCC(NC(=O)c3ccc(N4CCC(C(=O)N5CCN(Cc6cnc7cc(CC)c(=O)[nH]c7c6)CC5)CC4)nc3)CC2)cc1Cl.
What is the InChIKey of N-[4-[(5-chloro-6-isocyano-3-pyridinyl)oxy]cyclohexyl]-6-[4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is VKKZVQJLGXRUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44ClN9O4/c1-3-26-19-33-34(46-37(26)50)18-25(21-42-33)24-47-14-16-49(17-15-47)39(52)27-10-12-48(13-11-27)35-9-4-28(22-43-35)38(51)45-29-5-7-30(8-6-29)53-31-20-32(40)36(41-2)44-23-31/h4,9,18-23,27,29-30H,3,5-8,10-17,24H2,1H3,(H,45,51)(H,46,50).
What are the key properties of N-[4-[(5-chloro-6-isocyano-3-pyridinyl)oxy]cyclohexyl]-6-[4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide?
N-[4-[(5-chloro-6-isocyano-3-pyridinyl)oxy]cyclohexyl]-6-[4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 738.29 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-chloro-6-isocyano-3-pyridinyl)oxy]cyclohexyl]-6-[4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 166045131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).