1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one

C27H35N3O4 — CID 93154678

IUPAC1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1C[C@H](C(=O)N2CCN(c3ccccc3C)CC2)[C@@H](c2cc(OC)ccc2OC)C1
InChIInChI=1S/C27H35N3O4/c1-5-26(31)30-17-22(21-16-20(33-3)10-11-25(21)34-4)23(18-30)27(32)29-14-12-28(13-15-29)24-9-7-6-8-19(24)2/h6-11,16,22-23H,5,12-15,17-18H2,1-4H3/t22-,23+/m1/s1
InChIKeyIOUULLUZBVWJQZ-PKTZIBPZSA-N
MW465.59 g/mol
LogP3.31
Rot. Bonds6

About 1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one

1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 93154678) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one
PubChem CID93154678
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1C[C@H](C(=O)N2CCN(c3ccccc3C)CC2)[C@@H](c2cc(OC)ccc2OC)C1
InChIInChI=1S/C27H35N3O4/c1-5-26(31)30-17-22(21-16-20(33-3)10-11-25(21)34-4)23(18-30)27(32)29-14-12-28(13-15-29)24-9-7-6-8-19(24)2/h6-11,16,22-23H,5,12-15,17-18H2,1-4H3/t22-,23+/m1/s1
InChIKeyIOUULLUZBVWJQZ-PKTZIBPZSA-N
XLogP3.31
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl-[(3R,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 93154682
[(3S,4S)-4-(2,5-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 93154668
1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 93153864
1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 42681566
cyclopropyl-[3-(4-methoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 42680307
1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 93153820
[(3R,4R)-1-(3-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 98184874
[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 93148949
[1-benzoyl-4-(3-methoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42682036
[1-benzoyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42681551
cyclopentyl-[(3R,4S)-3-(3-methoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 93154961
[4-(3-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42830921

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one (CID 93154678) is 1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1C[C@H](C(=O)N2CCN(c3ccccc3C)CC2)[C@@H](c2cc(OC)ccc2OC)C1.
What is the InChIKey of 1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is IOUULLUZBVWJQZ-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-5-26(31)30-17-22(21-16-20(33-3)10-11-25(21)34-4)23(18-30)27(32)29-14-12-28(13-15-29)24-9-7-6-8-19(24)2/h6-11,16,22-23H,5,12-15,17-18H2,1-4H3/t22-,23+/m1/s1.
What are the key properties of 1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one?
1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 465.59 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 93154678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).