2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine

C31H48N4O2 — CID 118607414

IUPAC2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)cc(C3CCCCC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C31H48N4O2/c1-23(2)35-17-12-25(13-18-35)32-28-21-27(24-10-5-4-6-11-24)33-29-22-31(30(36-3)20-26(28)29)37-19-9-16-34-14-7-8-15-34/h20-25H,4-19H2,1-3H3,(H,32,33)
InChIKeyFQOJFAZVDGPADJ-UHFFFAOYSA-N
MW508.75 g/mol
LogP6.44
Rot. Bonds10

About 2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine

2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine (PubChem CID 118607414) has the molecular formula C31H48N4O2 and a molecular weight of 508.75 g/mol. Its IUPAC name is 2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine.

Molecular Properties

Compound Name2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
PubChem CID118607414
Molecular FormulaC31H48N4O2
Molecular Weight508.75 g/mol
Exact Mass508.38
IUPAC Name2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)cc(C3CCCCC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C31H48N4O2/c1-23(2)35-17-12-25(13-18-35)32-28-21-27(24-10-5-4-6-11-24)33-29-22-31(30(36-3)20-26(28)29)37-19-9-16-34-14-7-8-15-34/h20-25H,4-19H2,1-3H3,(H,32,33)
InChIKeyFQOJFAZVDGPADJ-UHFFFAOYSA-N
XLogP6.44
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Oxypertine
CID 4640
Abanoquil
CID 164089
2-Cyclohexyl-6-methoxy-N-(1-(1-methylethyl)-4-piperidinyl)-7-(3-(1-pyrrolidinyl)propoxy)-4-quinazolinamine
CID 46224516
N2-hexyl-6,7-dimethoxy-N4-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
CID 137348638
9-Acridinamine, 1,2,3,4-tetrahydro-N-heptyl-6-methoxy-
CID 3075611
Acridine, 1,2,3,4-tetrahydro-9-(2-(3,4-dimethoxyphenyl)ethyl)amino-
CID 22023
4-[(3,4-Dimethoxyphenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328843
4-[(3-Aminophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328848
4-{[3-(Dimethylamino)phenyl]amino}-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328849
6-Methoxy-4-[(5-methoxy-2,4-dimethylphenyl)amino]-7-[3-(morpholin-4-yl)propoxy]quinoline-3-carbonitrile
CID 5328934
6-Methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-4-[(3,4,5-trimethoxyphenyl)amino]quinoline-3-carbonitrile
CID 5330088
4-Phenylamino-3-quinolinecarbonitrile 21
CID 5330090

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
The IUPAC name of 2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine (CID 118607414) is 2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine.
What is the SMILES notation for 2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
The canonical SMILES for 2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine is COc1cc2c(NC3CCN(C(C)C)CC3)cc(C3CCCCC3)nc2cc1OCCCN1CCCC1.
What is the InChIKey of 2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
The InChIKey is FQOJFAZVDGPADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N4O2/c1-23(2)35-17-12-25(13-18-35)32-28-21-27(24-10-5-4-6-11-24)33-29-22-31(30(36-3)20-26(28)29)37-19-9-16-34-14-7-8-15-34/h20-25H,4-19H2,1-3H3,(H,32,33).
What are the key properties of 2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine has a molecular weight of 508.75 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine is sourced from PubChem (CID 118607414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).