N-[7-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-methylquinolin-6-yl]acetamide

C27H33N5O4 — CID 122424599

IUPACN-[7-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-methylquinolin-6-yl]acetamide
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc3cc(NC(C)=O)c(OC)cc3nc2C)[C@H](c2ccccc2)C1
InChIInChI=1S/C27H33N5O4/c1-17-22(12-20-13-24(29-18(2)33)26(36-4)14-23(20)28-17)30-27(34)31-25-16-32(10-11-35-3)15-21(25)19-8-6-5-7-9-19/h5-9,12-14,21,25H,10-11,15-16H2,1-4H3,(H,29,33)(H2,30,31,34)/t21-,25+/m0/s1
InChIKeyFCURZSSUSOHQGH-SQJMNOBHSA-N
MW491.59 g/mol
LogP3.75
Rot. Bonds8

About N-[7-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-methylquinolin-6-yl]acetamide

N-[7-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-methylquinolin-6-yl]acetamide (PubChem CID 122424599) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[7-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-methylquinolin-6-yl]acetamide.

Molecular Properties

Compound NameN-[7-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-methylquinolin-6-yl]acetamide
PubChem CID122424599
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC NameN-[7-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-methylquinolin-6-yl]acetamide
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc3cc(NC(C)=O)c(OC)cc3nc2C)[C@H](c2ccccc2)C1
InChIInChI=1S/C27H33N5O4/c1-17-22(12-20-13-24(29-18(2)33)26(36-4)14-23(20)28-17)30-27(34)31-25-16-32(10-11-35-3)15-21(25)19-8-6-5-7-9-19/h5-9,12-14,21,25H,10-11,15-16H2,1-4H3,(H,29,33)(H2,30,31,34)/t21-,25+/m0/s1
InChIKeyFCURZSSUSOHQGH-SQJMNOBHSA-N
XLogP3.75
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-(difluoromethoxy)-7-methoxy-2-methylquinolin-3-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 122424748
N-[6-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-phenylquinolin-7-yl]acetamide
CID 122424687
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(8-methoxy-2-methylquinolin-3-yl)urea
CID 122424649
1-[(3S)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea
CID 163703215
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea
CID 122424571
1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(6-fluoro-2-phenylquinolin-3-yl)urea
CID 122424601
1-(1-ethyl-3-phenylpyrazol-5-yl)-3-[(3S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 71041379
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(5-methyl-2-phenylpyrazol-3-yl)urea
CID 118128560
1-(4-methoxy-5,5-dioxodibenzothiophen-1-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 122433481
1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 71471487
[(3S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 144628967
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea
CID 122424586

Frequently Asked Questions

What is the IUPAC name of N-[7-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-methylquinolin-6-yl]acetamide?
The IUPAC name of N-[7-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-methylquinolin-6-yl]acetamide (CID 122424599) is N-[7-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-methylquinolin-6-yl]acetamide.
What is the SMILES notation for N-[7-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-methylquinolin-6-yl]acetamide?
The canonical SMILES for N-[7-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-methylquinolin-6-yl]acetamide is COCCN1C[C@@H](NC(=O)Nc2cc3cc(NC(C)=O)c(OC)cc3nc2C)[C@H](c2ccccc2)C1.
What is the InChIKey of N-[7-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-methylquinolin-6-yl]acetamide?
The InChIKey is FCURZSSUSOHQGH-SQJMNOBHSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-17-22(12-20-13-24(29-18(2)33)26(36-4)14-23(20)28-17)30-27(34)31-25-16-32(10-11-35-3)15-21(25)19-8-6-5-7-9-19/h5-9,12-14,21,25H,10-11,15-16H2,1-4H3,(H,29,33)(H2,30,31,34)/t21-,25+/m0/s1.
What are the key properties of N-[7-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-methylquinolin-6-yl]acetamide?
N-[7-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-methylquinolin-6-yl]acetamide has a molecular weight of 491.59 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-methylquinolin-6-yl]acetamide is sourced from PubChem (CID 122424599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).