1-[3-[(3R)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidine-1-carbonyl]phenyl]pyrrolidin-2-one

C34H41N5O3 — CID 98262011

IUPAC1-[3-[(3R)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESO=C(c1cccc(N2CCCC2=O)c1)N1CCC[C@@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1
InChIInChI=1S/C34H41N5O3/c40-33-9-4-16-39(33)31-8-1-7-30(21-31)34(41)38-15-3-6-29(25-38)26-42-32-12-10-27(11-13-32)23-36-17-19-37(20-18-36)24-28-5-2-14-35-22-28/h1-2,5,7-8,10-14,21-22,29H,3-4,6,9,15-20,23-26H2/t29-/m1/s1
InChIKeyICPGNJKYXKVUMR-GDLZYMKVSA-N
MW567.73 g/mol
LogP4.46
Rot. Bonds9

About 1-[3-[(3R)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidine-1-carbonyl]phenyl]pyrrolidin-2-one

1-[3-[(3R)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidine-1-carbonyl]phenyl]pyrrolidin-2-one (PubChem CID 98262011) has the molecular formula C34H41N5O3 and a molecular weight of 567.73 g/mol. Its IUPAC name is 1-[3-[(3R)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidine-1-carbonyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(3R)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
PubChem CID98262011
Molecular FormulaC34H41N5O3
Molecular Weight567.73 g/mol
Exact Mass567.32
IUPAC Name1-[3-[(3R)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESO=C(c1cccc(N2CCCC2=O)c1)N1CCC[C@@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1
InChIInChI=1S/C34H41N5O3/c40-33-9-4-16-39(33)31-8-1-7-30(21-31)34(41)38-15-3-6-29(25-38)26-42-32-12-10-27(11-13-32)23-36-17-19-37(20-18-36)24-28-5-2-14-35-22-28/h1-2,5,7-8,10-14,21-22,29H,3-4,6,9,15-20,23-26H2/t29-/m1/s1
InChIKeyICPGNJKYXKVUMR-GDLZYMKVSA-N
XLogP4.46
TPSA69.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.73
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

pyridin-3-yl-[3-[[4-(thiomorpholin-4-ylmethyl)phenoxy]methyl]piperidin-1-yl]methanone
CID 45207854
[(3S)-3-[[4-[(4-phenylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 125158524
[(3R)-3-[[4-[(4-phenylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 125158523
(3-methylthiophen-2-yl)-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]methanone
CID 51631110
(E)-3-(4-methoxyphenyl)-1-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one
CID 92763270
1-[3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 166613591
1-[3-(3-phenoxypiperidine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 110427239
1-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 55432883
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572606
[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone
CID 95885966
(3-fluorophenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 110638403
[4-[[(3R)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone
CID 95097466

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidine-1-carbonyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(3R)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidine-1-carbonyl]phenyl]pyrrolidin-2-one (CID 98262011) is 1-[3-[(3R)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidine-1-carbonyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(3R)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidine-1-carbonyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(3R)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidine-1-carbonyl]phenyl]pyrrolidin-2-one is O=C(c1cccc(N2CCCC2=O)c1)N1CCC[C@@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1.
What is the InChIKey of 1-[3-[(3R)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidine-1-carbonyl]phenyl]pyrrolidin-2-one?
The InChIKey is ICPGNJKYXKVUMR-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H41N5O3/c40-33-9-4-16-39(33)31-8-1-7-30(21-31)34(41)38-15-3-6-29(25-38)26-42-32-12-10-27(11-13-32)23-36-17-19-37(20-18-36)24-28-5-2-14-35-22-28/h1-2,5,7-8,10-14,21-22,29H,3-4,6,9,15-20,23-26H2/t29-/m1/s1.
What are the key properties of 1-[3-[(3R)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidine-1-carbonyl]phenyl]pyrrolidin-2-one?
1-[3-[(3R)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidine-1-carbonyl]phenyl]pyrrolidin-2-one has a molecular weight of 567.73 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidine-1-carbonyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 98262011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).