3-methyl-7-pyrrolidin-1-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

C16H21NO — CID 129130456

IUPAC3-methyl-7-pyrrolidin-1-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCc1ccc2c(c1)C(=O)CC(N1CCCC1)CC2
InChIInChI=1S/C16H21NO/c1-12-4-5-13-6-7-14(17-8-2-3-9-17)11-16(18)15(13)10-12/h4-5,10,14H,2-3,6-9,11H2,1H3
InChIKeyZWMRFXXFALBXKB-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.98
Rot. Bonds1

About 3-methyl-7-pyrrolidin-1-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

3-methyl-7-pyrrolidin-1-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (PubChem CID 129130456) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-methyl-7-pyrrolidin-1-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name3-methyl-7-pyrrolidin-1-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
PubChem CID129130456
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name3-methyl-7-pyrrolidin-1-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCc1ccc2c(c1)C(=O)CC(N1CCCC1)CC2
InChIInChI=1S/C16H21NO/c1-12-4-5-13-6-7-14(17-8-2-3-9-17)11-16(18)15(13)10-12/h4-5,10,14H,2-3,6-9,11H2,1H3
InChIKeyZWMRFXXFALBXKB-UHFFFAOYSA-N
XLogP2.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 84626441
3-pyrrolidin-1-ylcyclopentan-1-one
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5,14-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 10537791
3-cyclopentyl-9-methyl-2,4,5,6-tetrahydro-1H-3-benzazocine;ethane
CID 143718969
1-(2,4-dimethylphenyl)-4-pyrrolidin-1-ylpiperidine
CID 71106426
(2S)-2-methyl-1-[(2R)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidine
CID 129395466
6-(3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-6-azaspiro[3.4]octane
CID 166872891
2-cyclobutyl-6-methyl-2,3-dihydrochromen-4-one
CID 114673730
(3R)-1-(3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)pyrrolidin-3-ol
CID 90191116
4,8,14-trimethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
CID 142288787
N,N-di(propan-2-yl)-2-(6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)benzamide
CID 24754039

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-pyrrolidin-1-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of 3-methyl-7-pyrrolidin-1-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (CID 129130456) is 3-methyl-7-pyrrolidin-1-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 3-methyl-7-pyrrolidin-1-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for 3-methyl-7-pyrrolidin-1-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is Cc1ccc2c(c1)C(=O)CC(N1CCCC1)CC2.
What is the InChIKey of 3-methyl-7-pyrrolidin-1-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is ZWMRFXXFALBXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-12-4-5-13-6-7-14(17-8-2-3-9-17)11-16(18)15(13)10-12/h4-5,10,14H,2-3,6-9,11H2,1H3.
What are the key properties of 3-methyl-7-pyrrolidin-1-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
3-methyl-7-pyrrolidin-1-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 243.35 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-pyrrolidin-1-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 129130456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).