[(Z)-N-(1-aminoethyl)-C-[2-[3-(cyclohexylamino)pyrrolidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium

C22H32N5O+ — CID 144575409

IUPAC[(Z)-N-(1-aminoethyl)-C-[2-[3-(cyclohexylamino)pyrrolidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium
SMILESCC(N)/N=C(\[OH2+])c1cc2ccccc2nc1N1CCC(NC2CCCCC2)C1
InChIInChI=1S/C22H31N5O/c1-15(23)24-22(28)19-13-16-7-5-6-10-20(16)26-21(19)27-12-11-18(14-27)25-17-8-3-2-4-9-17/h5-7,10,13,15,17-18,25H,2-4,8-9,11-12,14,23H2,1H3,(H,24,28)/p+1
InChIKeyBOBIUQMIKFMMAY-UHFFFAOYSA-O
MW382.53 g/mol
LogP2.51
Rot. Bonds5

About [(Z)-N-(1-aminoethyl)-C-[2-[3-(cyclohexylamino)pyrrolidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium

[(Z)-N-(1-aminoethyl)-C-[2-[3-(cyclohexylamino)pyrrolidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium (PubChem CID 144575409) has the molecular formula C22H32N5O+ and a molecular weight of 382.53 g/mol. Its IUPAC name is [(Z)-N-(1-aminoethyl)-C-[2-[3-(cyclohexylamino)pyrrolidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium.

Molecular Properties

Compound Name[(Z)-N-(1-aminoethyl)-C-[2-[3-(cyclohexylamino)pyrrolidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium
PubChem CID144575409
Molecular FormulaC22H32N5O+
Molecular Weight382.53 g/mol
Exact Mass382.26
IUPAC Name[(Z)-N-(1-aminoethyl)-C-[2-[3-(cyclohexylamino)pyrrolidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium
SMILESCC(N)/N=C(\[OH2+])c1cc2ccccc2nc1N1CCC(NC2CCCCC2)C1
InChIInChI=1S/C22H31N5O/c1-15(23)24-22(28)19-13-16-7-5-6-10-20(16)26-21(19)27-12-11-18(14-27)25-17-8-3-2-4-9-17/h5-7,10,13,15,17-18,25H,2-4,8-9,11-12,14,23H2,1H3,(H,24,28)/p+1
InChIKeyBOBIUQMIKFMMAY-UHFFFAOYSA-O
XLogP2.51
TPSA89.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.51
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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Related Compounds

[N-(1-aminoethyl)-C-[7-chloro-2-[4-(2-methylpropylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium
CID 149341207
N-cyclohexyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]pyrrolidin-3-amine
CID 118263799
N-(1-aminoethyl)-2-[4-(oxan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide
CID 123308529
[(Z)-N-[amino(cyclopropyl)methyl]-C-[6-methyl-2-[4-(2-methylpropylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium
CID 144575717
[N-[amino(cyclopropyl)methyl]-C-[6-methyl-2-[4-(2-methylpropylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium
CID 149467803
2-amino-N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]propanamide
CID 75598292
(3S,4R)-N-cyclohexyl-1-[3-[(Z)-4-iminopent-2-enimidoyl]quinolin-2-yl]-3-methoxypiperidin-4-amine
CID 118263913
N-(1-aminoethylidene)-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide
CID 139324686
1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]ethanone
CID 154608742
N-[amino-[2-[4-(cyclopentylamino)piperidin-1-yl]-6-methylquinolin-3-yl]methylidene]acetamide
CID 118263989
N'-hydroxy-2-(3-methoxypyrrolidin-1-yl)quinoline-3-carboximidamide
CID 103533970
[(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

Frequently Asked Questions

What is the IUPAC name of [(Z)-N-(1-aminoethyl)-C-[2-[3-(cyclohexylamino)pyrrolidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium?
The IUPAC name of [(Z)-N-(1-aminoethyl)-C-[2-[3-(cyclohexylamino)pyrrolidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium (CID 144575409) is [(Z)-N-(1-aminoethyl)-C-[2-[3-(cyclohexylamino)pyrrolidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium.
What is the SMILES notation for [(Z)-N-(1-aminoethyl)-C-[2-[3-(cyclohexylamino)pyrrolidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium?
The canonical SMILES for [(Z)-N-(1-aminoethyl)-C-[2-[3-(cyclohexylamino)pyrrolidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium is CC(N)/N=C(\[OH2+])c1cc2ccccc2nc1N1CCC(NC2CCCCC2)C1.
What is the InChIKey of [(Z)-N-(1-aminoethyl)-C-[2-[3-(cyclohexylamino)pyrrolidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium?
The InChIKey is BOBIUQMIKFMMAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H31N5O/c1-15(23)24-22(28)19-13-16-7-5-6-10-20(16)26-21(19)27-12-11-18(14-27)25-17-8-3-2-4-9-17/h5-7,10,13,15,17-18,25H,2-4,8-9,11-12,14,23H2,1H3,(H,24,28)/p+1.
What are the key properties of [(Z)-N-(1-aminoethyl)-C-[2-[3-(cyclohexylamino)pyrrolidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium?
[(Z)-N-(1-aminoethyl)-C-[2-[3-(cyclohexylamino)pyrrolidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium has a molecular weight of 382.53 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-N-(1-aminoethyl)-C-[2-[3-(cyclohexylamino)pyrrolidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium is sourced from PubChem (CID 144575409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).