[N-(1-aminoethyl)-C-[7-chloro-2-[4-(2-methylpropylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium

C21H31ClN5O+ — CID 149341207

IUPAC[N-(1-aminoethyl)-C-[7-chloro-2-[4-(2-methylpropylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium
SMILESCC(C)CNC1CCN(c2nc3cc(Cl)ccc3cc2C([OH2+])=NC(C)N)CC1
InChIInChI=1S/C21H30ClN5O/c1-13(2)12-24-17-6-8-27(9-7-17)20-18(21(28)25-14(3)23)10-15-4-5-16(22)11-19(15)26-20/h4-5,10-11,13-14,17,24H,6-9,12,23H2,1-3H3,(H,25,28)/p+1
InChIKeyYEFBFLGGEFQWJT-UHFFFAOYSA-O
MW404.97 g/mol
LogP2.88
Rot. Bonds6

About [N-(1-aminoethyl)-C-[7-chloro-2-[4-(2-methylpropylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium

[N-(1-aminoethyl)-C-[7-chloro-2-[4-(2-methylpropylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium (PubChem CID 149341207) has the molecular formula C21H31ClN5O+ and a molecular weight of 404.97 g/mol. Its IUPAC name is [N-(1-aminoethyl)-C-[7-chloro-2-[4-(2-methylpropylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium.

Molecular Properties

Compound Name[N-(1-aminoethyl)-C-[7-chloro-2-[4-(2-methylpropylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium
PubChem CID149341207
Molecular FormulaC21H31ClN5O+
Molecular Weight404.97 g/mol
Exact Mass404.22
IUPAC Name[N-(1-aminoethyl)-C-[7-chloro-2-[4-(2-methylpropylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium
SMILESCC(C)CNC1CCN(c2nc3cc(Cl)ccc3cc2C([OH2+])=NC(C)N)CC1
InChIInChI=1S/C21H30ClN5O/c1-13(2)12-24-17-6-8-27(9-7-17)20-18(21(28)25-14(3)23)10-15-4-5-16(22)11-19(15)26-20/h4-5,10-11,13-14,17,24H,6-9,12,23H2,1-3H3,(H,25,28)/p+1
InChIKeyYEFBFLGGEFQWJT-UHFFFAOYSA-O
XLogP2.88
TPSA89.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.97
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [N-(1-aminoethyl)-C-[7-chloro-2-[4-(2-methylpropylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium?
The IUPAC name of [N-(1-aminoethyl)-C-[7-chloro-2-[4-(2-methylpropylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium (CID 149341207) is [N-(1-aminoethyl)-C-[7-chloro-2-[4-(2-methylpropylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium.
What is the SMILES notation for [N-(1-aminoethyl)-C-[7-chloro-2-[4-(2-methylpropylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium?
The canonical SMILES for [N-(1-aminoethyl)-C-[7-chloro-2-[4-(2-methylpropylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium is CC(C)CNC1CCN(c2nc3cc(Cl)ccc3cc2C([OH2+])=NC(C)N)CC1.
What is the InChIKey of [N-(1-aminoethyl)-C-[7-chloro-2-[4-(2-methylpropylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium?
The InChIKey is YEFBFLGGEFQWJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H30ClN5O/c1-13(2)12-24-17-6-8-27(9-7-17)20-18(21(28)25-14(3)23)10-15-4-5-16(22)11-19(15)26-20/h4-5,10-11,13-14,17,24H,6-9,12,23H2,1-3H3,(H,25,28)/p+1.
What are the key properties of [N-(1-aminoethyl)-C-[7-chloro-2-[4-(2-methylpropylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium?
[N-(1-aminoethyl)-C-[7-chloro-2-[4-(2-methylpropylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium has a molecular weight of 404.97 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(1-aminoethyl)-C-[7-chloro-2-[4-(2-methylpropylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium is sourced from PubChem (CID 149341207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).