[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-methoxy-2-pyridinyl)prop-2-enyl] N-cyclopentyl-N-methylcarbamate

C17H27N5O3 — CID 155745579

IUPAC[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-methoxy-2-pyridinyl)prop-2-enyl] N-cyclopentyl-N-methylcarbamate
SMILESCOc1ccc(/C(N)=C(\COC(=O)N(C)C2CCCC2)N(C)N)nc1
InChIInChI=1S/C17H27N5O3/c1-21(12-6-4-5-7-12)17(23)25-11-15(22(2)19)16(18)14-9-8-13(24-3)10-20-14/h8-10,12H,4-7,11,18-19H2,1-3H3/b16-15-
InChIKeyOQAUPZGQWJQTFT-NXVVXOECSA-N
MW349.44 g/mol
LogP1.53
Rot. Bonds6

About [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-methoxy-2-pyridinyl)prop-2-enyl] N-cyclopentyl-N-methylcarbamate

[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-methoxy-2-pyridinyl)prop-2-enyl] N-cyclopentyl-N-methylcarbamate (PubChem CID 155745579) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-methoxy-2-pyridinyl)prop-2-enyl] N-cyclopentyl-N-methylcarbamate.

Molecular Properties

Compound Name[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-methoxy-2-pyridinyl)prop-2-enyl] N-cyclopentyl-N-methylcarbamate
PubChem CID155745579
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-methoxy-2-pyridinyl)prop-2-enyl] N-cyclopentyl-N-methylcarbamate
SMILESCOc1ccc(/C(N)=C(\COC(=O)N(C)C2CCCC2)N(C)N)nc1
InChIInChI=1S/C17H27N5O3/c1-21(12-6-4-5-7-12)17(23)25-11-15(22(2)19)16(18)14-9-8-13(24-3)10-20-14/h8-10,12H,4-7,11,18-19H2,1-3H3/b16-15-
InChIKeyOQAUPZGQWJQTFT-NXVVXOECSA-N
XLogP1.53
TPSA106.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.53
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-methoxy-2-pyridinyl)prop-2-enyl] N-cyclopentyl-N-methylcarbamate?
The IUPAC name of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-methoxy-2-pyridinyl)prop-2-enyl] N-cyclopentyl-N-methylcarbamate (CID 155745579) is [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-methoxy-2-pyridinyl)prop-2-enyl] N-cyclopentyl-N-methylcarbamate.
What is the SMILES notation for [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-methoxy-2-pyridinyl)prop-2-enyl] N-cyclopentyl-N-methylcarbamate?
The canonical SMILES for [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-methoxy-2-pyridinyl)prop-2-enyl] N-cyclopentyl-N-methylcarbamate is COc1ccc(/C(N)=C(\COC(=O)N(C)C2CCCC2)N(C)N)nc1.
What is the InChIKey of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-methoxy-2-pyridinyl)prop-2-enyl] N-cyclopentyl-N-methylcarbamate?
The InChIKey is OQAUPZGQWJQTFT-NXVVXOECSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-21(12-6-4-5-7-12)17(23)25-11-15(22(2)19)16(18)14-9-8-13(24-3)10-20-14/h8-10,12H,4-7,11,18-19H2,1-3H3/b16-15-.
What are the key properties of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-methoxy-2-pyridinyl)prop-2-enyl] N-cyclopentyl-N-methylcarbamate?
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-methoxy-2-pyridinyl)prop-2-enyl] N-cyclopentyl-N-methylcarbamate has a molecular weight of 349.44 g/mol, XLogP of 1.53, 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-methoxy-2-pyridinyl)prop-2-enyl] N-cyclopentyl-N-methylcarbamate is sourced from PubChem (CID 155745579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).