[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methanone

C29H32Cl2N4O2 — CID 56592033

IUPAC[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methanone
SMILESCc1ccc(N2CCC(C(=O)N3C[C@H](c4ccc(Cl)cc4)[C@@](C)(COc4ccc(Cl)cn4)C3)CC2)nc1
InChIInChI=1S/C29H32Cl2N4O2/c1-20-3-9-26(32-15-20)34-13-11-22(12-14-34)28(36)35-17-25(21-4-6-23(30)7-5-21)29(2,18-35)19-37-27-10-8-24(31)16-33-27/h3-10,15-16,22,25H,11-14,17-19H2,1-2H3/t25-,29-/m1/s1
InChIKeyRIZQPIAVLUBOQY-VAVYLYDRSA-N
MW539.51 g/mol
LogP6.02
Rot. Bonds6

About [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methanone

[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methanone (PubChem CID 56592033) has the molecular formula C29H32Cl2N4O2 and a molecular weight of 539.51 g/mol. Its IUPAC name is [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methanone
PubChem CID56592033
Molecular FormulaC29H32Cl2N4O2
Molecular Weight539.51 g/mol
Exact Mass538.19
IUPAC Name[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methanone
SMILESCc1ccc(N2CCC(C(=O)N3C[C@H](c4ccc(Cl)cc4)[C@@](C)(COc4ccc(Cl)cn4)C3)CC2)nc1
InChIInChI=1S/C29H32Cl2N4O2/c1-20-3-9-26(32-15-20)34-13-11-22(12-14-34)28(36)35-17-25(21-4-6-23(30)7-5-21)29(2,18-35)19-37-27-10-8-24(31)16-33-27/h3-10,15-16,22,25H,11-14,17-19H2,1-2H3/t25-,29-/m1/s1
InChIKeyRIZQPIAVLUBOQY-VAVYLYDRSA-N
XLogP6.02
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.51
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methanone?
The IUPAC name of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methanone (CID 56592033) is [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methanone?
The canonical SMILES for [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methanone is Cc1ccc(N2CCC(C(=O)N3C[C@H](c4ccc(Cl)cc4)[C@@](C)(COc4ccc(Cl)cn4)C3)CC2)nc1.
What is the InChIKey of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methanone?
The InChIKey is RIZQPIAVLUBOQY-VAVYLYDRSA-N. The full InChI is InChI=1S/C29H32Cl2N4O2/c1-20-3-9-26(32-15-20)34-13-11-22(12-14-34)28(36)35-17-25(21-4-6-23(30)7-5-21)29(2,18-35)19-37-27-10-8-24(31)16-33-27/h3-10,15-16,22,25H,11-14,17-19H2,1-2H3/t25-,29-/m1/s1.
What are the key properties of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methanone?
[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methanone has a molecular weight of 539.51 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methanone is sourced from PubChem (CID 56592033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).