[(Z)-[amino-[4-[[(1S,3R)-3-methylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate

C23H28ClN3O3 — CID 172940786

IUPAC[(Z)-[amino-[4-[[(1S,3R)-3-methylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate
SMILESCC(C)Oc1ncc(C(=O)O/N=C(\N)c2ccc(C[C@H]3CC[C@@H](C)C3)cc2)cc1Cl
InChIInChI=1S/C23H28ClN3O3/c1-14(2)29-22-20(24)12-19(13-26-22)23(28)30-27-21(25)18-8-6-16(7-9-18)11-17-5-4-15(3)10-17/h6-9,12-15,17H,4-5,10-11H2,1-3H3,(H2,25,27)/t15-,17+/m1/s1
InChIKeyKFYAHFZCMJLAET-WBVHZDCISA-N
MW429.95 g/mol
LogP4.98
Rot. Bonds7

About [(Z)-[amino-[4-[[(1S,3R)-3-methylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate

[(Z)-[amino-[4-[[(1S,3R)-3-methylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate (PubChem CID 172940786) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is [(Z)-[amino-[4-[[(1S,3R)-3-methylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-[4-[[(1S,3R)-3-methylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate
PubChem CID172940786
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name[(Z)-[amino-[4-[[(1S,3R)-3-methylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate
SMILESCC(C)Oc1ncc(C(=O)O/N=C(\N)c2ccc(C[C@H]3CC[C@@H](C)C3)cc2)cc1Cl
InChIInChI=1S/C23H28ClN3O3/c1-14(2)29-22-20(24)12-19(13-26-22)23(28)30-27-21(25)18-8-6-16(7-9-18)11-17-5-4-15(3)10-17/h6-9,12-15,17H,4-5,10-11H2,1-3H3,(H2,25,27)/t15-,17+/m1/s1
InChIKeyKFYAHFZCMJLAET-WBVHZDCISA-N
XLogP4.98
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(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
CID 172959865
CID 172959865
2-amino-1-(5-chloro-6-propan-2-yloxy-3-pyridinyl)ethanone;hydrochloride
CID 141116458
5-chloro-N-(1-cyclopropylethyl)-6-propan-2-yloxypyridine-3-carboxamide
CID 75415942
5-chloro-N-[3-(4-methylpiperidin-1-yl)propyl]-6-propan-2-yloxypyridine-3-carboxamide
CID 55856670
(3R,6S)-1-(5-chloro-6-propan-2-yloxypyridine-3-carbonyl)-6-methylpiperidine-3-carboxamide
CID 95584937
(5-chloro-6-propan-2-yloxy-3-pyridinyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 71927930
[(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate
CID 8779173
3-chloro-5-ethyl-2-propan-2-yloxypyridine
CID 90064685
2-[(5-chloro-6-propan-2-yloxypyridine-3-carbonyl)-(oxan-4-yl)amino]acetic acid
CID 126775677
5-chloro-N-methyl-6-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 55854345
(3-methylcyclopentyl)methyl 3-chloro-4,5-dihydroxybenzoate
CID 123323960

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[4-[[(1S,3R)-3-methylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate?
The IUPAC name of [(Z)-[amino-[4-[[(1S,3R)-3-methylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate (CID 172940786) is [(Z)-[amino-[4-[[(1S,3R)-3-methylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate.
What is the SMILES notation for [(Z)-[amino-[4-[[(1S,3R)-3-methylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate?
The canonical SMILES for [(Z)-[amino-[4-[[(1S,3R)-3-methylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate is CC(C)Oc1ncc(C(=O)O/N=C(\N)c2ccc(C[C@H]3CC[C@@H](C)C3)cc2)cc1Cl.
What is the InChIKey of [(Z)-[amino-[4-[[(1S,3R)-3-methylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate?
The InChIKey is KFYAHFZCMJLAET-WBVHZDCISA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-14(2)29-22-20(24)12-19(13-26-22)23(28)30-27-21(25)18-8-6-16(7-9-18)11-17-5-4-15(3)10-17/h6-9,12-15,17H,4-5,10-11H2,1-3H3,(H2,25,27)/t15-,17+/m1/s1.
What are the key properties of [(Z)-[amino-[4-[[(1S,3R)-3-methylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate?
[(Z)-[amino-[4-[[(1S,3R)-3-methylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate has a molecular weight of 429.95 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[4-[[(1S,3R)-3-methylcyclopentyl]methyl]phenyl]methylidene]amino] 5-chloro-6-propan-2-yloxypyridine-3-carboxylate is sourced from PubChem (CID 172940786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).