1-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-1,3-dimethylurea

C33H38N4O4 — CID 122424647

IUPAC1-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-1,3-dimethylurea
SMILESCOCCN1C[C@@H](N(C)C(=O)N(C)c2cc3cc(OC)c(OC)cc3nc2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C33H38N4O4/c1-35(33(38)36(2)29-22-37(16-17-39-3)21-26(29)23-12-8-6-9-13-23)28-18-25-19-30(40-4)31(41-5)20-27(25)34-32(28)24-14-10-7-11-15-24/h6-15,18-20,26,29H,16-17,21-22H2,1-5H3/t26-,29+/m0/s1
InChIKeyNRPTVOYPVHKJMJ-LITSAYRRSA-N
MW554.69 g/mol
LogP5.52
Rot. Bonds9

About 1-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-1,3-dimethylurea

1-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-1,3-dimethylurea (PubChem CID 122424647) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-1,3-dimethylurea
PubChem CID122424647
Molecular FormulaC33H38N4O4
Molecular Weight554.69 g/mol
Exact Mass554.29
IUPAC Name1-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-1,3-dimethylurea
SMILESCOCCN1C[C@@H](N(C)C(=O)N(C)c2cc3cc(OC)c(OC)cc3nc2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C33H38N4O4/c1-35(33(38)36(2)29-22-37(16-17-39-3)21-26(29)23-12-8-6-9-13-23)28-18-25-19-30(40-4)31(41-5)20-27(25)34-32(28)24-14-10-7-11-15-24/h6-15,18-20,26,29H,16-17,21-22H2,1-5H3/t26-,29+/m0/s1
InChIKeyNRPTVOYPVHKJMJ-LITSAYRRSA-N
XLogP5.52
TPSA67.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-1,3-dimethylurea?
The IUPAC name of 1-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-1,3-dimethylurea (CID 122424647) is 1-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-1,3-dimethylurea.
What is the SMILES notation for 1-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-1,3-dimethylurea?
The canonical SMILES for 1-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-1,3-dimethylurea is COCCN1C[C@@H](N(C)C(=O)N(C)c2cc3cc(OC)c(OC)cc3nc2-c2ccccc2)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-1,3-dimethylurea?
The InChIKey is NRPTVOYPVHKJMJ-LITSAYRRSA-N. The full InChI is InChI=1S/C33H38N4O4/c1-35(33(38)36(2)29-22-37(16-17-39-3)21-26(29)23-12-8-6-9-13-23)28-18-25-19-30(40-4)31(41-5)20-27(25)34-32(28)24-14-10-7-11-15-24/h6-15,18-20,26,29H,16-17,21-22H2,1-5H3/t26-,29+/m0/s1.
What are the key properties of 1-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-1,3-dimethylurea?
1-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-1,3-dimethylurea has a molecular weight of 554.69 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-2-phenylquinolin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-1,3-dimethylurea is sourced from PubChem (CID 122424647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).