1-[6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone

C30H32Cl2N4O3 — CID 56591947

IUPAC1-[6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(N2CCC(C(=O)N3C[C@H](c4ccc(Cl)cc4)[C@@](C)(COc4ccc(Cl)cn4)C3)CC2)nc1
InChIInChI=1S/C30H32Cl2N4O3/c1-20(37)23-5-9-27(33-15-23)35-13-11-22(12-14-35)29(38)36-17-26(21-3-6-24(31)7-4-21)30(2,18-36)19-39-28-10-8-25(32)16-34-28/h3-10,15-16,22,26H,11-14,17-19H2,1-2H3/t26-,30-/m1/s1
InChIKeyRWMMALLVDRWQGJ-PDDLMNHVSA-N
MW567.52 g/mol
LogP5.91
Rot. Bonds7

About 1-[6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone

1-[6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone (PubChem CID 56591947) has the molecular formula C30H32Cl2N4O3 and a molecular weight of 567.52 g/mol. Its IUPAC name is 1-[6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone
PubChem CID56591947
Molecular FormulaC30H32Cl2N4O3
Molecular Weight567.52 g/mol
Exact Mass566.19
IUPAC Name1-[6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(N2CCC(C(=O)N3C[C@H](c4ccc(Cl)cc4)[C@@](C)(COc4ccc(Cl)cn4)C3)CC2)nc1
InChIInChI=1S/C30H32Cl2N4O3/c1-20(37)23-5-9-27(33-15-23)35-13-11-22(12-14-35)29(38)36-17-26(21-3-6-24(31)7-4-21)30(2,18-36)19-39-28-10-8-25(32)16-34-28/h3-10,15-16,22,26H,11-14,17-19H2,1-2H3/t26-,30-/m1/s1
InChIKeyRWMMALLVDRWQGJ-PDDLMNHVSA-N
XLogP5.91
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone (CID 56591947) is 1-[6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone is CC(=O)c1ccc(N2CCC(C(=O)N3C[C@H](c4ccc(Cl)cc4)[C@@](C)(COc4ccc(Cl)cn4)C3)CC2)nc1.
What is the InChIKey of 1-[6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone?
The InChIKey is RWMMALLVDRWQGJ-PDDLMNHVSA-N. The full InChI is InChI=1S/C30H32Cl2N4O3/c1-20(37)23-5-9-27(33-15-23)35-13-11-22(12-14-35)29(38)36-17-26(21-3-6-24(31)7-4-21)30(2,18-36)19-39-28-10-8-25(32)16-34-28/h3-10,15-16,22,26H,11-14,17-19H2,1-2H3/t26-,30-/m1/s1.
What are the key properties of 1-[6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone?
1-[6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 567.52 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 56591947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).