N-(4-methoxycyclohexyl)-N-[3-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-4-yl]acetamide

C32H41N3O3 — CID 145305806

IUPACN-(4-methoxycyclohexyl)-N-[3-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-4-yl]acetamide
SMILESCOC1CCC(N(C(C)=O)c2c(C)cnc3ccc(-c4ccc(OCCCN5CCCC5)cc4)cc23)CC1
InChIInChI=1S/C32H41N3O3/c1-23-22-33-31-16-9-26(25-7-12-29(13-8-25)38-20-6-19-34-17-4-5-18-34)21-30(31)32(23)35(24(2)36)27-10-14-28(37-3)15-11-27/h7-9,12-13,16,21-22,27-28H,4-6,10-11,14-15,17-20H2,1-3H3
InChIKeyCJGZGZABHFJNFN-UHFFFAOYSA-N
MW515.70 g/mol
LogP6.39
Rot. Bonds9

About N-(4-methoxycyclohexyl)-N-[3-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-4-yl]acetamide

N-(4-methoxycyclohexyl)-N-[3-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-4-yl]acetamide (PubChem CID 145305806) has the molecular formula C32H41N3O3 and a molecular weight of 515.70 g/mol. Its IUPAC name is N-(4-methoxycyclohexyl)-N-[3-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-methoxycyclohexyl)-N-[3-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-4-yl]acetamide
PubChem CID145305806
Molecular FormulaC32H41N3O3
Molecular Weight515.70 g/mol
Exact Mass515.31
IUPAC NameN-(4-methoxycyclohexyl)-N-[3-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-4-yl]acetamide
SMILESCOC1CCC(N(C(C)=O)c2c(C)cnc3ccc(-c4ccc(OCCCN5CCCC5)cc4)cc23)CC1
InChIInChI=1S/C32H41N3O3/c1-23-22-33-31-16-9-26(25-7-12-29(13-8-25)38-20-6-19-34-17-4-5-18-34)21-30(31)32(23)35(24(2)36)27-10-14-28(37-3)15-11-27/h7-9,12-13,16,21-22,27-28H,4-6,10-11,14-15,17-20H2,1-3H3
InChIKeyCJGZGZABHFJNFN-UHFFFAOYSA-N
XLogP6.39
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-6-[4-(3-piperidin-1-ylpropoxy)phenyl]quinoline
CID 145305813
ethane;N-(3-methoxycyclohexyl)-N-[3-methyl-6-(6-methyl-3-pyridinyl)quinolin-4-yl]acetamide;4-propan-2-ylheptane
CID 145305826
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
N-(6-bromo-3-methylquinolin-4-yl)-N-(oxan-4-yl)acetamide;ethane
CID 144956361
2-methyl-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyridazin-3-one
CID 143618011
ethyl (E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoate
CID 23150314
2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-6-pyridin-4-ylquinazolin-4-one
CID 11669670
1-[5-(4-phenylphenoxy)pentyl]pyrrolidine
CID 11857856
5-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-1H-pyridazin-6-one
CID 59651971
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744
2-[acetyl-[(4R)-1-(3-phenoxypropyl)azepan-4-yl]amino]acetic acid
CID 129324829
oxalic acid;6-[4-(3-piperidin-1-ylpropoxy)phenyl]-2,3,4,5-tetrahydropyridine
CID 23150757

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxycyclohexyl)-N-[3-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-4-yl]acetamide?
The IUPAC name of N-(4-methoxycyclohexyl)-N-[3-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-4-yl]acetamide (CID 145305806) is N-(4-methoxycyclohexyl)-N-[3-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-4-yl]acetamide.
What is the SMILES notation for N-(4-methoxycyclohexyl)-N-[3-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-4-yl]acetamide?
The canonical SMILES for N-(4-methoxycyclohexyl)-N-[3-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-4-yl]acetamide is COC1CCC(N(C(C)=O)c2c(C)cnc3ccc(-c4ccc(OCCCN5CCCC5)cc4)cc23)CC1.
What is the InChIKey of N-(4-methoxycyclohexyl)-N-[3-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-4-yl]acetamide?
The InChIKey is CJGZGZABHFJNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O3/c1-23-22-33-31-16-9-26(25-7-12-29(13-8-25)38-20-6-19-34-17-4-5-18-34)21-30(31)32(23)35(24(2)36)27-10-14-28(37-3)15-11-27/h7-9,12-13,16,21-22,27-28H,4-6,10-11,14-15,17-20H2,1-3H3.
What are the key properties of N-(4-methoxycyclohexyl)-N-[3-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-4-yl]acetamide?
N-(4-methoxycyclohexyl)-N-[3-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-4-yl]acetamide has a molecular weight of 515.70 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxycyclohexyl)-N-[3-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-4-yl]acetamide is sourced from PubChem (CID 145305806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).