1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea

C29H30N4O2 — CID 122424505

IUPAC1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc3ccccc3nc2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C29H30N4O2/c1-35-17-16-33-19-24(21-10-4-2-5-11-21)27(20-33)32-29(34)31-26-18-23-14-8-9-15-25(23)30-28(26)22-12-6-3-7-13-22/h2-15,18,24,27H,16-17,19-20H2,1H3,(H2,31,32,34)/t24-,27+/m0/s1
InChIKeyOTYUVLCSUUSURC-RPLLCQBOSA-N
MW466.59 g/mol
LogP5.14
Rot. Bonds7

About 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea

1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea (PubChem CID 122424505) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea
PubChem CID122424505
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc3ccccc3nc2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C29H30N4O2/c1-35-17-16-33-19-24(21-10-4-2-5-11-21)27(20-33)32-29(34)31-26-18-23-14-8-9-15-25(23)30-28(26)22-12-6-3-7-13-22/h2-15,18,24,27H,16-17,19-20H2,1H3,(H2,31,32,34)/t24-,27+/m0/s1
InChIKeyOTYUVLCSUUSURC-RPLLCQBOSA-N
XLogP5.14
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea?
The IUPAC name of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea (CID 122424505) is 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea?
The canonical SMILES for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea is COCCN1C[C@@H](NC(=O)Nc2cc3ccccc3nc2-c2ccccc2)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea?
The InChIKey is OTYUVLCSUUSURC-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-35-17-16-33-19-24(21-10-4-2-5-11-21)27(20-33)32-29(34)31-26-18-23-14-8-9-15-25(23)30-28(26)22-12-6-3-7-13-22/h2-15,18,24,27H,16-17,19-20H2,1H3,(H2,31,32,34)/t24-,27+/m0/s1.
What are the key properties of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea?
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea has a molecular weight of 466.59 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea is sourced from PubChem (CID 122424505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).