(15S,16S)-N-(2-methoxyphenyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

C25H23NO2 — CID 1107913

IUPAC(15S,16S)-N-(2-methoxyphenyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESCOc1ccccc1NC(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C
InChIInChI=1S/C25H23NO2/c1-15-22-16-9-3-5-11-18(16)24(19-12-6-4-10-17(19)22)23(15)25(27)26-20-13-7-8-14-21(20)28-2/h3-15,22-24H,1-2H3,(H,26,27)/t15-,22?,23-,24?/m0/s1
InChIKeyXEPGBYGCMFBBTQ-JDKMENPHSA-N
MW369.46 g/mol
LogP5.18
Rot. Bonds3

About (15S,16S)-N-(2-methoxyphenyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

(15S,16S)-N-(2-methoxyphenyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (PubChem CID 1107913) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is (15S,16S)-N-(2-methoxyphenyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

Molecular Properties

Compound Name(15S,16S)-N-(2-methoxyphenyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
PubChem CID1107913
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Name(15S,16S)-N-(2-methoxyphenyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESCOc1ccccc1NC(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C
InChIInChI=1S/C25H23NO2/c1-15-22-16-9-3-5-11-18(16)24(19-12-6-4-10-17(19)22)23(15)25(27)26-20-13-7-8-14-21(20)28-2/h3-15,22-24H,1-2H3,(H,26,27)/t15-,22?,23-,24?/m0/s1
InChIKeyXEPGBYGCMFBBTQ-JDKMENPHSA-N
XLogP5.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (15S,16S)-N-(2-methoxyphenyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide with MolForge

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Related Compounds

(1R,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124716341
(1S,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 40636116
(1R,2S,3S,4S)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 727817
(1R,2R,4R,5R)-N-(2-methoxyphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98052094
(1R,2S,4R,5R)-N-(2-methoxyphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98052092
(1S,2R,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11860250
(1S,2R,3R,4R)-3-[(2-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11889995
(1R,2S,3R,4S)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid
CID 123153497
(1S,2S,3R,4R)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 11871163
(1R,2R,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 98171799
ethane;(2-methoxyphenyl)urea
CID 143063924
2-hydroxy-N-(2-methoxyphenyl)cyclopentane-1-carboxamide
CID 110013580

Frequently Asked Questions

What is the IUPAC name of (15S,16S)-N-(2-methoxyphenyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The IUPAC name of (15S,16S)-N-(2-methoxyphenyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (CID 1107913) is (15S,16S)-N-(2-methoxyphenyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.
What is the SMILES notation for (15S,16S)-N-(2-methoxyphenyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The canonical SMILES for (15S,16S)-N-(2-methoxyphenyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is COc1ccccc1NC(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C.
What is the InChIKey of (15S,16S)-N-(2-methoxyphenyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The InChIKey is XEPGBYGCMFBBTQ-JDKMENPHSA-N. The full InChI is InChI=1S/C25H23NO2/c1-15-22-16-9-3-5-11-18(16)24(19-12-6-4-10-17(19)22)23(15)25(27)26-20-13-7-8-14-21(20)28-2/h3-15,22-24H,1-2H3,(H,26,27)/t15-,22?,23-,24?/m0/s1.
What are the key properties of (15S,16S)-N-(2-methoxyphenyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
(15S,16S)-N-(2-methoxyphenyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide has a molecular weight of 369.46 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16S)-N-(2-methoxyphenyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is sourced from PubChem (CID 1107913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).