[4-[(7-cyclopentyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)oxymethyl]phenyl]-pyrrolidin-1-ylmethanone

C28H35NO2 — CID 142911923

IUPAC[4-[(7-cyclopentyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)oxymethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(COc2ccc3c(c2)CCC(C2CCCC2)CC3)cc1)N1CCCC1
InChIInChI=1S/C28H35NO2/c30-28(29-17-3-4-18-29)25-9-7-21(8-10-25)20-31-27-16-15-24-12-11-23(13-14-26(24)19-27)22-5-1-2-6-22/h7-10,15-16,19,22-23H,1-6,11-14,17-18,20H2
InChIKeyATDKLTQPEAUOPN-UHFFFAOYSA-N
MW417.59 g/mol
LogP6.19
Rot. Bonds5

About [4-[(7-cyclopentyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)oxymethyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[(7-cyclopentyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)oxymethyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 142911923) has the molecular formula C28H35NO2 and a molecular weight of 417.59 g/mol. Its IUPAC name is [4-[(7-cyclopentyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)oxymethyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(7-cyclopentyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)oxymethyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID142911923
Molecular FormulaC28H35NO2
Molecular Weight417.59 g/mol
Exact Mass417.27
IUPAC Name[4-[(7-cyclopentyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)oxymethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(COc2ccc3c(c2)CCC(C2CCCC2)CC3)cc1)N1CCCC1
InChIInChI=1S/C28H35NO2/c30-28(29-17-3-4-18-29)25-9-7-21(8-10-25)20-31-27-16-15-24-12-11-23(13-14-26(24)19-27)22-5-1-2-6-22/h7-10,15-16,19,22-23H,1-6,11-14,17-18,20H2
InChIKeyATDKLTQPEAUOPN-UHFFFAOYSA-N
XLogP6.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 110884966
azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone
CID 55334830
azepan-1-yl-(4-phenylmethoxyphenyl)methanone
CID 4958376
[1-[4-(phenoxymethyl)benzoyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134041883
3-[[4-(pyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 51190549
[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 11538325
2-[methyl-[1-[4-(phenoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid
CID 129008282
pyrrolidin-1-yl-[4-(thiophen-3-ylmethoxy)phenyl]methanone
CID 126830676
4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid
CID 107684568
[4-[(4-methoxyphenoxy)methyl]phenyl]-(2-methylpiperidin-1-yl)methanone
CID 122195788
[4-[(4-methoxyphenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
CID 122195783
4-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid
CID 107683179

Frequently Asked Questions

What is the IUPAC name of [4-[(7-cyclopentyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)oxymethyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[(7-cyclopentyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)oxymethyl]phenyl]-pyrrolidin-1-ylmethanone (CID 142911923) is [4-[(7-cyclopentyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)oxymethyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[(7-cyclopentyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)oxymethyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[(7-cyclopentyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)oxymethyl]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(COc2ccc3c(c2)CCC(C2CCCC2)CC3)cc1)N1CCCC1.
What is the InChIKey of [4-[(7-cyclopentyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)oxymethyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is ATDKLTQPEAUOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO2/c30-28(29-17-3-4-18-29)25-9-7-21(8-10-25)20-31-27-16-15-24-12-11-23(13-14-26(24)19-27)22-5-1-2-6-22/h7-10,15-16,19,22-23H,1-6,11-14,17-18,20H2.
What are the key properties of [4-[(7-cyclopentyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)oxymethyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[(7-cyclopentyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)oxymethyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 417.59 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7-cyclopentyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)oxymethyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 142911923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).