[(Z)-[amino-[4-[[(1S,3R)-3-ethoxycarbonylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate;5-chloro-6-propan-2-yloxypyridine-3-carboxylic acid;cis-ethyl (1R,3S)-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]cyclopentane-1-carboxylate

C50H62Cl2N6O11 — CID 172982096

IUPAC[(Z)-[amino-[4-[[(1S,3R)-3-ethoxycarbonylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate;5-chloro-6-propan-2-yloxypyridine-3-carboxylic acid;cis-ethyl (1R,3S)-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]cyclopentane-1-carboxylate
SMILESCC(C)Oc1ncc(C(=O)O)cc1Cl.CCOC(=O)[C@@H]1CC[C@H](Cc2ccc(/C(N)=N/O)cc2)C1.CCOC(=O)[C@@H]1CC[C@H](Cc2ccc(/C(N)=N/OC(=O)c3cnc(OC(C)C)c(Cl)c3)cc2)C1
InChIInChI=1S/C25H30ClN3O5.C16H22N2O3.C9H10ClNO3/c1-4-32-24(30)19-10-7-17(12-19)11-16-5-8-18(9-6-16)22(27)29-34-25(31)20-13-21(26)23(28-14-20)33-15(2)3;1-2-21-16(19)14-8-5-12(10-14)9-11-3-6-13(7-4-11)15(17)18-20;1-5(2)14-8-7(10)3-6(4-11-8)9(12)13/h5-6,8-9,13-15,17,19H,4,7,10-12H2,1-3H3,(H2,27,29);3-4,6-7,12,14,20H,2,5,8-10H2,1H3,(H2,17,18);3-5H,1-2H3,(H,12,13)/t17-,19-;12-,14-;/m11./s1
InChIKeyQRPDXVXGQFZYLG-SCYXNEKUSA-N
MW993.98 g/mol
LogP9.04
Rot. Bonds17

About [(Z)-[amino-[4-[[(1S,3R)-3-ethoxycarbonylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate;5-chloro-6-propan-2-yloxypyridine-3-carboxylic acid;cis-ethyl (1R,3S)-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]cyclopentane-1-carboxylate

[(Z)-[amino-[4-[[(1S,3R)-3-ethoxycarbonylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate;5-chloro-6-propan-2-yloxypyridine-3-carboxylic acid;cis-ethyl (1R,3S)-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]cyclopentane-1-carboxylate (PubChem CID 172982096) has the molecular formula C50H62Cl2N6O11 and a molecular weight of 993.98 g/mol. Its IUPAC name is [(Z)-[amino-[4-[[(1S,3R)-3-ethoxycarbonylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate;5-chloro-6-propan-2-yloxypyridine-3-carboxylic acid;cis-ethyl (1R,3S)-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-[4-[[(1S,3R)-3-ethoxycarbonylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate;5-chloro-6-propan-2-yloxypyridine-3-carboxylic acid;cis-ethyl (1R,3S)-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]cyclopentane-1-carboxylate
PubChem CID172982096
Molecular FormulaC50H62Cl2N6O11
Molecular Weight993.98 g/mol
Exact Mass992.39
IUPAC Name[(Z)-[amino-[4-[[(1S,3R)-3-ethoxycarbonylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate;5-chloro-6-propan-2-yloxypyridine-3-carboxylic acid;cis-ethyl (1R,3S)-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]cyclopentane-1-carboxylate
SMILESCC(C)Oc1ncc(C(=O)O)cc1Cl.CCOC(=O)[C@@H]1CC[C@H](Cc2ccc(/C(N)=N/O)cc2)C1.CCOC(=O)[C@@H]1CC[C@H](Cc2ccc(/C(N)=N/OC(=O)c3cnc(OC(C)C)c(Cl)c3)cc2)C1
InChIInChI=1S/C25H30ClN3O5.C16H22N2O3.C9H10ClNO3/c1-4-32-24(30)19-10-7-17(12-19)11-16-5-8-18(9-6-16)22(27)29-34-25(31)20-13-21(26)23(28-14-20)33-15(2)3;1-2-21-16(19)14-8-5-12(10-14)9-11-3-6-13(7-4-11)15(17)18-20;1-5(2)14-8-7(10)3-6(4-11-8)9(12)13/h5-6,8-9,13-15,17,19H,4,7,10-12H2,1-3H3,(H2,27,29);3-4,6-7,12,14,20H,2,5,8-10H2,1H3,(H2,17,18);3-5H,1-2H3,(H,12,13)/t17-,19-;12-,14-;/m11./s1
InChIKeyQRPDXVXGQFZYLG-SCYXNEKUSA-N
XLogP9.04
TPSA257.43 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.98
LogP ≤ 59.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[amino-[4-[[(1S,3R)-3-ethoxycarbonylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate;5-chloro-6-propan-2-yloxypyridine-3-carboxylic acid;cis-ethyl (1R,3S)-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]cyclopentane-1-carboxylate with MolForge

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Related Compounds

[(Z)-[amino-[4-[[(1S,3R)-3-methylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate
CID 172940786
CID 172987299
CID 172987299
CID 172959865
CID 172959865
3-chloro-4-propan-2-yloxybenzoic acid;cis-ethyl (1S,3R)-3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate;cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate
CID 172949525
6-butan-2-yloxy-5-chloropyridine-3-carboxylic acid
CID 60903616
cis-ethyl (1S,3R)-3-[4-(N'-hydroxycarbamimidoyl)anilino]cyclopentane-1-carboxylate
CID 123817835
cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate
CID 58404401
3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylic acid;ethyl 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylate
CID 161355480
(3R,6S)-1-(5-chloro-6-propan-2-yloxypyridine-3-carbonyl)-6-methylpiperidine-3-carboxamide
CID 95584937
2-amino-1-(5-chloro-6-propan-2-yloxy-3-pyridinyl)ethanone;hydrochloride
CID 141116458
ethyl 3-[(4-aminophenyl)methyl]cyclobutane-1-carboxylate
CID 59464168
1-(5-chloro-6-propan-2-yloxypyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 75421699

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[4-[[(1S,3R)-3-ethoxycarbonylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate;5-chloro-6-propan-2-yloxypyridine-3-carboxylic acid;cis-ethyl (1R,3S)-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]cyclopentane-1-carboxylate?
The IUPAC name of [(Z)-[amino-[4-[[(1S,3R)-3-ethoxycarbonylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate;5-chloro-6-propan-2-yloxypyridine-3-carboxylic acid;cis-ethyl (1R,3S)-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]cyclopentane-1-carboxylate (CID 172982096) is [(Z)-[amino-[4-[[(1S,3R)-3-ethoxycarbonylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate;5-chloro-6-propan-2-yloxypyridine-3-carboxylic acid;cis-ethyl (1R,3S)-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]cyclopentane-1-carboxylate.
What is the SMILES notation for [(Z)-[amino-[4-[[(1S,3R)-3-ethoxycarbonylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate;5-chloro-6-propan-2-yloxypyridine-3-carboxylic acid;cis-ethyl (1R,3S)-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]cyclopentane-1-carboxylate?
The canonical SMILES for [(Z)-[amino-[4-[[(1S,3R)-3-ethoxycarbonylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate;5-chloro-6-propan-2-yloxypyridine-3-carboxylic acid;cis-ethyl (1R,3S)-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]cyclopentane-1-carboxylate is CC(C)Oc1ncc(C(=O)O)cc1Cl.CCOC(=O)[C@@H]1CC[C@H](Cc2ccc(/C(N)=N/O)cc2)C1.CCOC(=O)[C@@H]1CC[C@H](Cc2ccc(/C(N)=N/OC(=O)c3cnc(OC(C)C)c(Cl)c3)cc2)C1.
What is the InChIKey of [(Z)-[amino-[4-[[(1S,3R)-3-ethoxycarbonylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate;5-chloro-6-propan-2-yloxypyridine-3-carboxylic acid;cis-ethyl (1R,3S)-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]cyclopentane-1-carboxylate?
The InChIKey is QRPDXVXGQFZYLG-SCYXNEKUSA-N. The full InChI is InChI=1S/C25H30ClN3O5.C16H22N2O3.C9H10ClNO3/c1-4-32-24(30)19-10-7-17(12-19)11-16-5-8-18(9-6-16)22(27)29-34-25(31)20-13-21(26)23(28-14-20)33-15(2)3;1-2-21-16(19)14-8-5-12(10-14)9-11-3-6-13(7-4-11)15(17)18-20;1-5(2)14-8-7(10)3-6(4-11-8)9(12)13/h5-6,8-9,13-15,17,19H,4,7,10-12H2,1-3H3,(H2,27,29);3-4,6-7,12,14,20H,2,5,8-10H2,1H3,(H2,17,18);3-5H,1-2H3,(H,12,13)/t17-,19-;12-,14-;/m11./s1.
What are the key properties of [(Z)-[amino-[4-[[(1S,3R)-3-ethoxycarbonylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate;5-chloro-6-propan-2-yloxypyridine-3-carboxylic acid;cis-ethyl (1R,3S)-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]cyclopentane-1-carboxylate?
[(Z)-[amino-[4-[[(1S,3R)-3-ethoxycarbonylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate;5-chloro-6-propan-2-yloxypyridine-3-carboxylic acid;cis-ethyl (1R,3S)-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]cyclopentane-1-carboxylate has a molecular weight of 993.98 g/mol, XLogP of 9.04, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[4-[[(1S,3R)-3-ethoxycarbonylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate;5-chloro-6-propan-2-yloxypyridine-3-carboxylic acid;cis-ethyl (1R,3S)-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 172982096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).