N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxamide

C31H40ClN3O3 — CID 122555710

About N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxamide

N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxamide (PubChem CID 122555710) has the molecular formula C31H40ClN3O3 and a molecular weight of 538.13 g/mol. Its IUPAC name is N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxamide
• PubChem CID: 122555710
• Molecular Formula: C31H40ClN3O3
• Molecular Weight: 538.13 g/mol
• Exact Mass: 537.28
• IUPAC Name: N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxamide
• SMILES: O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)C1CCN(c2ccc3c(c2)CCCC3)C1
• InChI: InChI=1S/C31H40ClN3O3/c32-27-18-23(8-12-29(27)38-26-10-11-26)30(36)28(20-34-14-3-4-15-34)33-31(37)24-13-16-35(19-24)25-9-7-21-5-1-2-6-22(21)17-25/h7-9,12,17-18,24,26,28,30,36H,1-6,10-11,13-16,19-20H2,(H,33,37)/t24?,28-,30-/m1/s1
• InChIKey: ZEWLEWSOUCEBPT-GHSZDGRPSA-N
• XLogP: 4.90
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.13
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxamide?

The IUPAC name of N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxamide (CID 122555710) is N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxamide.

What is the SMILES notation for N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxamide?

The canonical SMILES for N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)C1CCN(c2ccc3c(c2)CCCC3)C1.

What is the InChIKey of N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxamide?

The InChIKey is ZEWLEWSOUCEBPT-GHSZDGRPSA-N. The full InChI is InChI=1S/C31H40ClN3O3/c32-27-18-23(8-12-29(27)38-26-10-11-26)30(36)28(20-34-14-3-4-15-34)33-31(37)24-13-16-35(19-24)25-9-7-21-5-1-2-6-22(21)17-25/h7-9,12,17-18,24,26,28,30,36H,1-6,10-11,13-16,19-20H2,(H,33,37)/t24?,28-,30-/m1/s1.

What are the key properties of N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxamide?

N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 538.13 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 122555710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).