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

C32H35N5O4 — CID 122424687

IUPACN-[6-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-phenylquinolin-7-yl]acetamide
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc3cc(OC)c(NC(C)=O)cc3nc2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C32H35N5O4/c1-21(38)33-27-18-26-24(17-30(27)41-3)16-28(31(34-26)23-12-8-5-9-13-23)35-32(39)36-29-20-37(14-15-40-2)19-25(29)22-10-6-4-7-11-22/h4-13,16-18,25,29H,14-15,19-20H2,1-3H3,(H,33,38)(H2,35,36,39)/t25-,29+/m0/s1
InChIKeyAWUIOHYLVRXVEN-ABYGYWHVSA-N
MW553.66 g/mol
LogP5.10
Rot. Bonds9

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

N-[6-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-phenylquinolin-7-yl]acetamide (PubChem CID 122424687) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is N-[6-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-phenylquinolin-7-yl]acetamide.

Molecular Properties

Compound NameN-[6-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-phenylquinolin-7-yl]acetamide
PubChem CID122424687
Molecular FormulaC32H35N5O4
Molecular Weight553.66 g/mol
Exact Mass553.27
IUPAC NameN-[6-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-phenylquinolin-7-yl]acetamide
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc3cc(OC)c(NC(C)=O)cc3nc2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C32H35N5O4/c1-21(38)33-27-18-26-24(17-30(27)41-3)16-28(31(34-26)23-12-8-5-9-13-23)35-32(39)36-29-20-37(14-15-40-2)19-25(29)22-10-6-4-7-11-22/h4-13,16-18,25,29H,14-15,19-20H2,1-3H3,(H,33,38)(H2,35,36,39)/t25-,29+/m0/s1
InChIKeyAWUIOHYLVRXVEN-ABYGYWHVSA-N
XLogP5.10
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[7-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-methylquinolin-6-yl]acetamide
CID 122424599
1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(6-fluoro-2-phenylquinolin-3-yl)urea
CID 122424601
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea
CID 122424586
1-[6-(difluoromethoxy)-7-methoxy-2-methylquinolin-3-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 122424748
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(8-methoxy-2-methylquinolin-3-yl)urea
CID 122424649
N-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-yl]propanamide
CID 167179834
1-(1-ethyl-3-phenylpyrazol-5-yl)-3-[(3S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 71041379
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-6-oxo-3-phenylpyridazin-4-yl)urea
CID 90159223
1-(8-chloro-2-phenylimidazo[1,2-a]pyridin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 74767463
1-(8-chloro-2-phenylimidazo[1,2-a]pyridin-3-yl)-3-[1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 122602352
1-[1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenylimidazo[1,2-a]pyrazin-3-yl)urea
CID 122602347
2-[4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-7-yl]oxyacetic acid
CID 122424498

Frequently Asked Questions

What is the IUPAC name of N-[6-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-phenylquinolin-7-yl]acetamide?
The IUPAC name of N-[6-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-phenylquinolin-7-yl]acetamide (CID 122424687) is N-[6-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-phenylquinolin-7-yl]acetamide.
What is the SMILES notation for N-[6-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-phenylquinolin-7-yl]acetamide?
The canonical SMILES for N-[6-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-phenylquinolin-7-yl]acetamide is COCCN1C[C@@H](NC(=O)Nc2cc3cc(OC)c(NC(C)=O)cc3nc2-c2ccccc2)[C@H](c2ccccc2)C1.
What is the InChIKey of N-[6-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-phenylquinolin-7-yl]acetamide?
The InChIKey is AWUIOHYLVRXVEN-ABYGYWHVSA-N. The full InChI is InChI=1S/C32H35N5O4/c1-21(38)33-27-18-26-24(17-30(27)41-3)16-28(31(34-26)23-12-8-5-9-13-23)35-32(39)36-29-20-37(14-15-40-2)19-25(29)22-10-6-4-7-11-22/h4-13,16-18,25,29H,14-15,19-20H2,1-3H3,(H,33,38)(H2,35,36,39)/t25-,29+/m0/s1.
What are the key properties of N-[6-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-phenylquinolin-7-yl]acetamide?
N-[6-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-phenylquinolin-7-yl]acetamide has a molecular weight of 553.66 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-phenylquinolin-7-yl]acetamide is sourced from PubChem (CID 122424687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).