[(Z)-N-(1-aminopropyl)-C-[2-[4-(cyclohexylamino)-5-methoxy-3,6-dihydro-2H-pyridin-1-yl]-6-methylquinolin-3-yl]carbonimidoyl]oxidanium

C26H38N5O2+ — CID 144575432

IUPAC[(Z)-N-(1-aminopropyl)-C-[2-[4-(cyclohexylamino)-5-methoxy-3,6-dihydro-2H-pyridin-1-yl]-6-methylquinolin-3-yl]carbonimidoyl]oxidanium
SMILESCCC(N)/N=C(\[OH2+])c1cc2cc(C)ccc2nc1N1CCC(NC2CCCCC2)=C(OC)C1
InChIInChI=1S/C26H37N5O2/c1-4-24(27)30-26(32)20-15-18-14-17(2)10-11-21(18)29-25(20)31-13-12-22(23(16-31)33-3)28-19-8-6-5-7-9-19/h10-11,14-15,19,24,28H,4-9,12-13,16,27H2,1-3H3,(H,30,32)/p+1
InChIKeyMPHCWHCDBWRUTD-UHFFFAOYSA-O
MW452.62 g/mol
LogP3.70
Rot. Bonds7

About [(Z)-N-(1-aminopropyl)-C-[2-[4-(cyclohexylamino)-5-methoxy-3,6-dihydro-2H-pyridin-1-yl]-6-methylquinolin-3-yl]carbonimidoyl]oxidanium

[(Z)-N-(1-aminopropyl)-C-[2-[4-(cyclohexylamino)-5-methoxy-3,6-dihydro-2H-pyridin-1-yl]-6-methylquinolin-3-yl]carbonimidoyl]oxidanium (PubChem CID 144575432) has the molecular formula C26H38N5O2+ and a molecular weight of 452.62 g/mol. Its IUPAC name is [(Z)-N-(1-aminopropyl)-C-[2-[4-(cyclohexylamino)-5-methoxy-3,6-dihydro-2H-pyridin-1-yl]-6-methylquinolin-3-yl]carbonimidoyl]oxidanium.

Molecular Properties

Compound Name[(Z)-N-(1-aminopropyl)-C-[2-[4-(cyclohexylamino)-5-methoxy-3,6-dihydro-2H-pyridin-1-yl]-6-methylquinolin-3-yl]carbonimidoyl]oxidanium
PubChem CID144575432
Molecular FormulaC26H38N5O2+
Molecular Weight452.62 g/mol
Exact Mass452.30
IUPAC Name[(Z)-N-(1-aminopropyl)-C-[2-[4-(cyclohexylamino)-5-methoxy-3,6-dihydro-2H-pyridin-1-yl]-6-methylquinolin-3-yl]carbonimidoyl]oxidanium
SMILESCCC(N)/N=C(\[OH2+])c1cc2cc(C)ccc2nc1N1CCC(NC2CCCCC2)=C(OC)C1
InChIInChI=1S/C26H37N5O2/c1-4-24(27)30-26(32)20-15-18-14-17(2)10-11-21(18)29-25(20)31-13-12-22(23(16-31)33-3)28-19-8-6-5-7-9-19/h10-11,14-15,19,24,28H,4-9,12-13,16,27H2,1-3H3,(H,30,32)/p+1
InChIKeyMPHCWHCDBWRUTD-UHFFFAOYSA-O
XLogP3.70
TPSA98.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-N-(1-aminopropyl)-C-[2-[4-(cyclohexylamino)-5-methoxy-3,6-dihydro-2H-pyridin-1-yl]-6-methylquinolin-3-yl]carbonimidoyl]oxidanium?
The IUPAC name of [(Z)-N-(1-aminopropyl)-C-[2-[4-(cyclohexylamino)-5-methoxy-3,6-dihydro-2H-pyridin-1-yl]-6-methylquinolin-3-yl]carbonimidoyl]oxidanium (CID 144575432) is [(Z)-N-(1-aminopropyl)-C-[2-[4-(cyclohexylamino)-5-methoxy-3,6-dihydro-2H-pyridin-1-yl]-6-methylquinolin-3-yl]carbonimidoyl]oxidanium.
What is the SMILES notation for [(Z)-N-(1-aminopropyl)-C-[2-[4-(cyclohexylamino)-5-methoxy-3,6-dihydro-2H-pyridin-1-yl]-6-methylquinolin-3-yl]carbonimidoyl]oxidanium?
The canonical SMILES for [(Z)-N-(1-aminopropyl)-C-[2-[4-(cyclohexylamino)-5-methoxy-3,6-dihydro-2H-pyridin-1-yl]-6-methylquinolin-3-yl]carbonimidoyl]oxidanium is CCC(N)/N=C(\[OH2+])c1cc2cc(C)ccc2nc1N1CCC(NC2CCCCC2)=C(OC)C1.
What is the InChIKey of [(Z)-N-(1-aminopropyl)-C-[2-[4-(cyclohexylamino)-5-methoxy-3,6-dihydro-2H-pyridin-1-yl]-6-methylquinolin-3-yl]carbonimidoyl]oxidanium?
The InChIKey is MPHCWHCDBWRUTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H37N5O2/c1-4-24(27)30-26(32)20-15-18-14-17(2)10-11-21(18)29-25(20)31-13-12-22(23(16-31)33-3)28-19-8-6-5-7-9-19/h10-11,14-15,19,24,28H,4-9,12-13,16,27H2,1-3H3,(H,30,32)/p+1.
What are the key properties of [(Z)-N-(1-aminopropyl)-C-[2-[4-(cyclohexylamino)-5-methoxy-3,6-dihydro-2H-pyridin-1-yl]-6-methylquinolin-3-yl]carbonimidoyl]oxidanium?
[(Z)-N-(1-aminopropyl)-C-[2-[4-(cyclohexylamino)-5-methoxy-3,6-dihydro-2H-pyridin-1-yl]-6-methylquinolin-3-yl]carbonimidoyl]oxidanium has a molecular weight of 452.62 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-N-(1-aminopropyl)-C-[2-[4-(cyclohexylamino)-5-methoxy-3,6-dihydro-2H-pyridin-1-yl]-6-methylquinolin-3-yl]carbonimidoyl]oxidanium is sourced from PubChem (CID 144575432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).