cis-(1R,2S)-2-(aminomethyl)-1-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]-N-(piperidin-4-ylmethyl)cyclopropane-1-carboxamide

C34H38N4O2 — CID 142258861

IUPACcis-(1R,2S)-2-(aminomethyl)-1-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]-N-(piperidin-4-ylmethyl)cyclopropane-1-carboxamide
SMILESNC[C@H]1C[C@]1(Cc1ccc(OCc2cc(-c3ccccc3)nc3ccccc23)cc1)C(=O)NCC1CCNCC1
InChIInChI=1S/C34H38N4O2/c35-21-28-20-34(28,33(39)37-22-25-14-16-36-17-15-25)19-24-10-12-29(13-11-24)40-23-27-18-32(26-6-2-1-3-7-26)38-31-9-5-4-8-30(27)31/h1-13,18,25,28,36H,14-17,19-23,35H2,(H,37,39)/t28-,34+/m1/s1
InChIKeyIGUPFUAWCXLTQB-MYVCOICNSA-N
MW534.70 g/mol
LogP5.10
Rot. Bonds10

About cis-(1R,2S)-2-(aminomethyl)-1-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]-N-(piperidin-4-ylmethyl)cyclopropane-1-carboxamide

cis-(1R,2S)-2-(aminomethyl)-1-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]-N-(piperidin-4-ylmethyl)cyclopropane-1-carboxamide (PubChem CID 142258861) has the molecular formula C34H38N4O2 and a molecular weight of 534.70 g/mol. Its IUPAC name is cis-(1R,2S)-2-(aminomethyl)-1-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]-N-(piperidin-4-ylmethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-(aminomethyl)-1-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]-N-(piperidin-4-ylmethyl)cyclopropane-1-carboxamide
PubChem CID142258861
Molecular FormulaC34H38N4O2
Molecular Weight534.70 g/mol
Exact Mass534.30
IUPAC Namecis-(1R,2S)-2-(aminomethyl)-1-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]-N-(piperidin-4-ylmethyl)cyclopropane-1-carboxamide
SMILESNC[C@H]1C[C@]1(Cc1ccc(OCc2cc(-c3ccccc3)nc3ccccc23)cc1)C(=O)NCC1CCNCC1
InChIInChI=1S/C34H38N4O2/c35-21-28-20-34(28,33(39)37-22-25-14-16-36-17-15-25)19-24-10-12-29(13-11-24)40-23-27-18-32(26-6-2-1-3-7-26)38-31-9-5-4-8-30(27)31/h1-13,18,25,28,36H,14-17,19-23,35H2,(H,37,39)/t28-,34+/m1/s1
InChIKeyIGUPFUAWCXLTQB-MYVCOICNSA-N
XLogP5.10
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1S,2R)-2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide
CID 142258932
cis-(1S,2R)-N-hydroxy-2-(3-oxopiperazine-1-carbonyl)-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide
CID 59978420
cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
CID 44581112
methyl 3-[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]propanoate
CID 58944756
cis-(1S,2R)-2-methoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 24800832
trans-(1S,2S)-N-hydroxy-2-[(E)-3-[methyl(3-methylpentyl)amino]-3-oxoprop-1-enyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide
CID 142258685
cis-(1R,2S)-1-[[4-[(2-ethylquinolin-4-yl)methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide
CID 44581138
2-N-hydroxy-1-N,1-N-dimethyl-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide
CID 20748602
[4-[[[2-[4-(aminomethyl)phenyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid
CID 68875975
N-(azetidin-3-ylmethyl)-2-phenylquinoline-4-carboxamide
CID 162460260
2-N-hydroxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 20748584
1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide
CID 67562723

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(aminomethyl)-1-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]-N-(piperidin-4-ylmethyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-(aminomethyl)-1-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]-N-(piperidin-4-ylmethyl)cyclopropane-1-carboxamide (CID 142258861) is cis-(1R,2S)-2-(aminomethyl)-1-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]-N-(piperidin-4-ylmethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-(aminomethyl)-1-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]-N-(piperidin-4-ylmethyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-(aminomethyl)-1-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]-N-(piperidin-4-ylmethyl)cyclopropane-1-carboxamide is NC[C@H]1C[C@]1(Cc1ccc(OCc2cc(-c3ccccc3)nc3ccccc23)cc1)C(=O)NCC1CCNCC1.
What is the InChIKey of cis-(1R,2S)-2-(aminomethyl)-1-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]-N-(piperidin-4-ylmethyl)cyclopropane-1-carboxamide?
The InChIKey is IGUPFUAWCXLTQB-MYVCOICNSA-N. The full InChI is InChI=1S/C34H38N4O2/c35-21-28-20-34(28,33(39)37-22-25-14-16-36-17-15-25)19-24-10-12-29(13-11-24)40-23-27-18-32(26-6-2-1-3-7-26)38-31-9-5-4-8-30(27)31/h1-13,18,25,28,36H,14-17,19-23,35H2,(H,37,39)/t28-,34+/m1/s1.
What are the key properties of cis-(1R,2S)-2-(aminomethyl)-1-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]-N-(piperidin-4-ylmethyl)cyclopropane-1-carboxamide?
cis-(1R,2S)-2-(aminomethyl)-1-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]-N-(piperidin-4-ylmethyl)cyclopropane-1-carboxamide has a molecular weight of 534.70 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(aminomethyl)-1-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]-N-(piperidin-4-ylmethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 142258861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).