1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea

C23H31N7O3 — CID 58770002

IUPAC1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea
SMILESCO/N=C/c1c(N2CCC(NC(=O)Nc3ccc(OC4CCCC4)nc3)CC2)ccnc1N
InChIInChI=1S/C23H31N7O3/c1-32-27-15-19-20(8-11-25-22(19)24)30-12-9-16(10-13-30)28-23(31)29-17-6-7-21(26-14-17)33-18-4-2-3-5-18/h6-8,11,14-16,18H,2-5,9-10,12-13H2,1H3,(H2,24,25)(H2,28,29,31)/b27-15+
InChIKeyRZPWNKBJOVILJL-JFLMPSFJSA-N
MW453.55 g/mol
LogP3.15
Rot. Bonds7

About 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea

1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea (PubChem CID 58770002) has the molecular formula C23H31N7O3 and a molecular weight of 453.55 g/mol. Its IUPAC name is 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea
PubChem CID58770002
Molecular FormulaC23H31N7O3
Molecular Weight453.55 g/mol
Exact Mass453.25
IUPAC Name1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea
SMILESCO/N=C/c1c(N2CCC(NC(=O)Nc3ccc(OC4CCCC4)nc3)CC2)ccnc1N
InChIInChI=1S/C23H31N7O3/c1-32-27-15-19-20(8-11-25-22(19)24)30-12-9-16(10-13-30)28-23(31)29-17-6-7-21(26-14-17)33-18-4-2-3-5-18/h6-8,11,14-16,18H,2-5,9-10,12-13H2,1H3,(H2,24,25)(H2,28,29,31)/b27-15+
InChIKeyRZPWNKBJOVILJL-JFLMPSFJSA-N
XLogP3.15
TPSA126.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea with MolForge

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Related Compounds

Dsr-6434
CID 25071151
1-(2-amino-4-pyridinyl)-3-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methylpentyl]imidazolidin-2-one
CID 91799322
1-(2-Amino-4-pyridinyl)-3-[5-[4-[(ethoxyamino)methyl]phenoxy]-3-methylpentyl]imidazolidin-2-one
CID 155535387
1-(2-amino-4-pyridinyl)-3-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]pentyl]imidazolidin-2-one
CID 155536334
2-Butylamino-8-hydroxy-9-(6-methoxy-3-pyridylmethyl)adenine
CID 11695850
4-(6-amino-5-((methoxyimino)methyl)pyrimidin-4-yl)-N-(4-isopropoxyphenyl)piperazine-1-carboxamide
CID 12004372
4-(6-amino-5-((ethoxyimino)methyl)pyrimidin-4-yl)-N-(6-cyclobutoxypyridin-3-yl)piperazine-1-carboxamide
CID 12004374
4-(6-amino-5-((methoxyimino)methyl)pyrimidin-4-yl)-N-(6-(cyclopentyloxy)pyridin-3-yl)piperazine-1-carboxamide
CID 12004396
6-amino-2-(butylamino)-9-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-7H-purin-8-one
CID 25071149
6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 25071150
4-Amino-1,3-dihydro-1-[(6-methyl-3-pyridinyl)methyl]-6-[(tetrahydro-2H-pyran-4-yl)methoxy]-2H-imidazo[4,5-c]-pyridin-2-one
CID 25154304
4-amino-1-((6-methylpyridin-3-yl)methyl)-6-((tetrahydrofuran-3-yl)methoxy)-1H-imidazo[4,5-c]pyridin-2(3H)-one
CID 42606777

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea?
The IUPAC name of 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea (CID 58770002) is 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea.
What is the SMILES notation for 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea?
The canonical SMILES for 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea is CO/N=C/c1c(N2CCC(NC(=O)Nc3ccc(OC4CCCC4)nc3)CC2)ccnc1N.
What is the InChIKey of 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea?
The InChIKey is RZPWNKBJOVILJL-JFLMPSFJSA-N. The full InChI is InChI=1S/C23H31N7O3/c1-32-27-15-19-20(8-11-25-22(19)24)30-12-9-16(10-13-30)28-23(31)29-17-6-7-21(26-14-17)33-18-4-2-3-5-18/h6-8,11,14-16,18H,2-5,9-10,12-13H2,1H3,(H2,24,25)(H2,28,29,31)/b27-15+.
What are the key properties of 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea?
1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea has a molecular weight of 453.55 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea is sourced from PubChem (CID 58770002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).