N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)adamantane-1-carboxamide

C23H31NO2 — CID 140896369

IUPACN-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)adamantane-1-carboxamide
SMILESCOc1cc2c(cc1NC(=O)C13CC4CC(CC(C4)C1)C3)CCCCC2
InChIInChI=1S/C23H31NO2/c1-26-21-11-19-6-4-2-3-5-18(19)10-20(21)24-22(25)23-12-15-7-16(13-23)9-17(8-15)14-23/h10-11,15-17H,2-9,12-14H2,1H3,(H,24,25)
InChIKeyXLYVEGZUKOIHCU-UHFFFAOYSA-N
MW353.51 g/mol
LogP5.12
Rot. Bonds3

About N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)adamantane-1-carboxamide

N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)adamantane-1-carboxamide (PubChem CID 140896369) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)adamantane-1-carboxamide
PubChem CID140896369
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC NameN-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)adamantane-1-carboxamide
SMILESCOc1cc2c(cc1NC(=O)C13CC4CC(CC(C4)C1)C3)CCCCC2
InChIInChI=1S/C23H31NO2/c1-26-21-11-19-6-4-2-3-5-18(19)10-20(21)24-22(25)23-12-15-7-16(13-23)9-17(8-15)14-23/h10-11,15-17H,2-9,12-14H2,1H3,(H,24,25)
InChIKeyXLYVEGZUKOIHCU-UHFFFAOYSA-N
XLogP5.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,5-dimethoxyphenyl)adamantane-1-carboxamide
CID 532254
N-(4-amino-2-methoxyphenyl)adamantane-1-carboxamide
CID 5200465
N-[2-methoxy-5-(phenylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 23875300
N-(4-anilino-2-methoxyphenyl)adamantane-1-carboxamide
CID 110179453
N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-thiophen-2-ylacetamide
CID 140896289
3,4,5-trimethoxy-N-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)benzamide
CID 1163292
N-(3-hydroxy-4,5-dimethoxyphenyl)adamantane-1-carboxamide
CID 4018470
5-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)thiophene-2-carboxamide
CID 140896358
2-[2-(adamantane-1-carbonyl)hydrazinyl]-N-(2,5-dimethoxyphenyl)-2-oxoacetamide
CID 2869281
N-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 23856712
4-tert-butyl-N-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)benzamide
CID 1122084
(5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 7698259

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)adamantane-1-carboxamide?
The IUPAC name of N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)adamantane-1-carboxamide (CID 140896369) is N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)adamantane-1-carboxamide?
The canonical SMILES for N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)adamantane-1-carboxamide is COc1cc2c(cc1NC(=O)C13CC4CC(CC(C4)C1)C3)CCCCC2.
What is the InChIKey of N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)adamantane-1-carboxamide?
The InChIKey is XLYVEGZUKOIHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2/c1-26-21-11-19-6-4-2-3-5-18(19)10-20(21)24-22(25)23-12-15-7-16(13-23)9-17(8-15)14-23/h10-11,15-17H,2-9,12-14H2,1H3,(H,24,25).
What are the key properties of N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)adamantane-1-carboxamide?
N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)adamantane-1-carboxamide has a molecular weight of 353.51 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)adamantane-1-carboxamide is sourced from PubChem (CID 140896369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).