[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 2-methylazetidine-1-carboxylate

C21H33N5O3 — CID 154935999

IUPAC[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 2-methylazetidine-1-carboxylate
SMILESCc1nc(/C(N)=C(\COC(=O)N2CCC2C)N(C)N)ccc1OC1CCCCC1
InChIInChI=1S/C21H33N5O3/c1-14-11-12-26(14)21(27)28-13-18(25(3)23)20(22)17-9-10-19(15(2)24-17)29-16-7-5-4-6-8-16/h9-10,14,16H,4-8,11-13,22-23H2,1-3H3/b20-18-
InChIKeyXSGFHXNTPRSZIM-ZZEZOPTASA-N
MW403.53 g/mol
LogP2.77
Rot. Bonds6

About [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 2-methylazetidine-1-carboxylate

[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 2-methylazetidine-1-carboxylate (PubChem CID 154935999) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 2-methylazetidine-1-carboxylate.

Molecular Properties

Compound Name[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 2-methylazetidine-1-carboxylate
PubChem CID154935999
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Name[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 2-methylazetidine-1-carboxylate
SMILESCc1nc(/C(N)=C(\COC(=O)N2CCC2C)N(C)N)ccc1OC1CCCCC1
InChIInChI=1S/C21H33N5O3/c1-14-11-12-26(14)21(27)28-13-18(25(3)23)20(22)17-9-10-19(15(2)24-17)29-16-7-5-4-6-8-16/h9-10,14,16H,4-8,11-13,22-23H2,1-3H3/b20-18-
InChIKeyXSGFHXNTPRSZIM-ZZEZOPTASA-N
XLogP2.77
TPSA106.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 2-methylazetidine-1-carboxylate?
The IUPAC name of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 2-methylazetidine-1-carboxylate (CID 154935999) is [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 2-methylazetidine-1-carboxylate.
What is the SMILES notation for [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 2-methylazetidine-1-carboxylate?
The canonical SMILES for [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 2-methylazetidine-1-carboxylate is Cc1nc(/C(N)=C(\COC(=O)N2CCC2C)N(C)N)ccc1OC1CCCCC1.
What is the InChIKey of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 2-methylazetidine-1-carboxylate?
The InChIKey is XSGFHXNTPRSZIM-ZZEZOPTASA-N. The full InChI is InChI=1S/C21H33N5O3/c1-14-11-12-26(14)21(27)28-13-18(25(3)23)20(22)17-9-10-19(15(2)24-17)29-16-7-5-4-6-8-16/h9-10,14,16H,4-8,11-13,22-23H2,1-3H3/b20-18-.
What are the key properties of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 2-methylazetidine-1-carboxylate?
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 2-methylazetidine-1-carboxylate has a molecular weight of 403.53 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 2-methylazetidine-1-carboxylate is sourced from PubChem (CID 154935999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).