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

C24H39N5O3 — CID 154935997

IUPAC[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 3,3-dimethylpiperidine-1-carboxylate
SMILESCc1nc(/C(N)=C(\COC(=O)N2CCCC(C)(C)C2)N(C)N)ccc1OC1CCCCC1
InChIInChI=1S/C24H39N5O3/c1-17-21(32-18-9-6-5-7-10-18)12-11-19(27-17)22(25)20(28(4)26)15-31-23(30)29-14-8-13-24(2,3)16-29/h11-12,18H,5-10,13-16,25-26H2,1-4H3/b22-20-
InChIKeyOMXOAYPTMYTBOQ-XDOYNYLZSA-N
MW445.61 g/mol
LogP3.79
Rot. Bonds6

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

[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 3,3-dimethylpiperidine-1-carboxylate (PubChem CID 154935997) has the molecular formula C24H39N5O3 and a molecular weight of 445.61 g/mol. Its IUPAC name is [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 3,3-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 3,3-dimethylpiperidine-1-carboxylate
PubChem CID154935997
Molecular FormulaC24H39N5O3
Molecular Weight445.61 g/mol
Exact Mass445.31
IUPAC Name[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 3,3-dimethylpiperidine-1-carboxylate
SMILESCc1nc(/C(N)=C(\COC(=O)N2CCCC(C)(C)C2)N(C)N)ccc1OC1CCCCC1
InChIInChI=1S/C24H39N5O3/c1-17-21(32-18-9-6-5-7-10-18)12-11-19(27-17)22(25)20(28(4)26)15-31-23(30)29-14-8-13-24(2,3)16-29/h11-12,18H,5-10,13-16,25-26H2,1-4H3/b22-20-
InChIKeyOMXOAYPTMYTBOQ-XDOYNYLZSA-N
XLogP3.79
TPSA106.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.79
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] 3,3-dimethylpiperidine-1-carboxylate?
The IUPAC name of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 3,3-dimethylpiperidine-1-carboxylate (CID 154935997) is [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 3,3-dimethylpiperidine-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] 3,3-dimethylpiperidine-1-carboxylate?
The canonical SMILES for [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 3,3-dimethylpiperidine-1-carboxylate is Cc1nc(/C(N)=C(\COC(=O)N2CCCC(C)(C)C2)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] 3,3-dimethylpiperidine-1-carboxylate?
The InChIKey is OMXOAYPTMYTBOQ-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H39N5O3/c1-17-21(32-18-9-6-5-7-10-18)12-11-19(27-17)22(25)20(28(4)26)15-31-23(30)29-14-8-13-24(2,3)16-29/h11-12,18H,5-10,13-16,25-26H2,1-4H3/b22-20-.
What are the key properties of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 3,3-dimethylpiperidine-1-carboxylate?
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 3,3-dimethylpiperidine-1-carboxylate has a molecular weight of 445.61 g/mol, XLogP of 3.79, 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] 3,3-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 154935997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).