1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea

C27H33N5O2 — CID 71471061

IUPAC1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c3c(nn2-c2ccccc2)CCCC3)[C@H](c2ccccc2)C1
InChIInChI=1S/C27H33N5O2/c1-34-17-16-31-18-23(20-10-4-2-5-11-20)25(19-31)28-27(33)29-26-22-14-8-9-15-24(22)30-32(26)21-12-6-3-7-13-21/h2-7,10-13,23,25H,8-9,14-19H2,1H3,(H2,28,29,33)/t23-,25+/m0/s1
InChIKeyZSASIQWGVLBATF-UKILVPOCSA-N
MW459.59 g/mol
LogP3.99
Rot. Bonds7

About 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea

1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea (PubChem CID 71471061) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea
PubChem CID71471061
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c3c(nn2-c2ccccc2)CCCC3)[C@H](c2ccccc2)C1
InChIInChI=1S/C27H33N5O2/c1-34-17-16-31-18-23(20-10-4-2-5-11-20)25(19-31)28-27(33)29-26-22-14-8-9-15-24(22)30-32(26)21-12-6-3-7-13-21/h2-7,10-13,23,25H,8-9,14-19H2,1H3,(H2,28,29,33)/t23-,25+/m0/s1
InChIKeyZSASIQWGVLBATF-UKILVPOCSA-N
XLogP3.99
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea?
The IUPAC name of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea (CID 71471061) is 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea?
The canonical SMILES for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea is COCCN1C[C@@H](NC(=O)Nc2c3c(nn2-c2ccccc2)CCCC3)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea?
The InChIKey is ZSASIQWGVLBATF-UKILVPOCSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-34-17-16-31-18-23(20-10-4-2-5-11-20)25(19-31)28-27(33)29-26-22-14-8-9-15-24(22)30-32(26)21-12-6-3-7-13-21/h2-7,10-13,23,25H,8-9,14-19H2,1H3,(H2,28,29,33)/t23-,25+/m0/s1.
What are the key properties of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea?
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea has a molecular weight of 459.59 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea is sourced from PubChem (CID 71471061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).