[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone

C29H34N4O2 — CID 67972238

IUPAC[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone
SMILESO=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CC2CC(n3cccn3)CC2C1
InChIInChI=1S/C29H34N4O2/c34-28(21-5-2-1-3-6-21)27-12-11-25(31-27)15-20-7-9-22(10-8-20)29(35)32-18-23-16-26(17-24(23)19-32)33-14-4-13-30-33/h1-10,13-14,23-28,31,34H,11-12,15-19H2/t23?,24?,25-,26?,27+,28+/m0/s1
InChIKeyZJDLLIYAXVYVLB-HTXKKUTLSA-N
MW470.62 g/mol
LogP4.00
Rot. Bonds6

About [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone

[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone (PubChem CID 67972238) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone
PubChem CID67972238
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone
SMILESO=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CC2CC(n3cccn3)CC2C1
InChIInChI=1S/C29H34N4O2/c34-28(21-5-2-1-3-6-21)27-12-11-25(31-27)15-20-7-9-22(10-8-20)29(35)32-18-23-16-26(17-24(23)19-32)33-14-4-13-30-33/h1-10,13-14,23-28,31,34H,11-12,15-19H2/t23?,24?,25-,26?,27+,28+/m0/s1
InChIKeyZJDLLIYAXVYVLB-HTXKKUTLSA-N
XLogP4.00
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone?
The IUPAC name of [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone (CID 67972238) is [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone.
What is the SMILES notation for [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone?
The canonical SMILES for [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone is O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CC2CC(n3cccn3)CC2C1.
What is the InChIKey of [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone?
The InChIKey is ZJDLLIYAXVYVLB-HTXKKUTLSA-N. The full InChI is InChI=1S/C29H34N4O2/c34-28(21-5-2-1-3-6-21)27-12-11-25(31-27)15-20-7-9-22(10-8-20)29(35)32-18-23-16-26(17-24(23)19-32)33-14-4-13-30-33/h1-10,13-14,23-28,31,34H,11-12,15-19H2/t23?,24?,25-,26?,27+,28+/m0/s1.
What are the key properties of [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone?
[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone has a molecular weight of 470.62 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone is sourced from PubChem (CID 67972238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).