(1R,4R)-4-[(4-methoxyphenyl)methyl]-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene

C27H27NO — CID 155028515

IUPAC(1R,4R)-4-[(4-methoxyphenyl)methyl]-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene
SMILESCOc1ccc(C[C@]23CC2[C@@]2(C)NC(C)(c4ccccc43)c3ccccc32)cc1
InChIInChI=1S/C27H27NO/c1-25-20-8-4-5-9-21(20)26(2,28-25)24-17-27(24,23-11-7-6-10-22(23)25)16-18-12-14-19(29-3)15-13-18/h4-15,24,28H,16-17H2,1-3H3/t24?,25?,26-,27+/m0/s1
InChIKeyAVILPFNRCKMWGG-VPMXTDFASA-N
MW381.52 g/mol
LogP5.29
Rot. Bonds3

About (1R,4R)-4-[(4-methoxyphenyl)methyl]-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene

(1R,4R)-4-[(4-methoxyphenyl)methyl]-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene (PubChem CID 155028515) has the molecular formula C27H27NO and a molecular weight of 381.52 g/mol. Its IUPAC name is (1R,4R)-4-[(4-methoxyphenyl)methyl]-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene.

Molecular Properties

Compound Name(1R,4R)-4-[(4-methoxyphenyl)methyl]-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene
PubChem CID155028515
Molecular FormulaC27H27NO
Molecular Weight381.52 g/mol
Exact Mass381.21
IUPAC Name(1R,4R)-4-[(4-methoxyphenyl)methyl]-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene
SMILESCOc1ccc(C[C@]23CC2[C@@]2(C)NC(C)(c4ccccc43)c3ccccc32)cc1
InChIInChI=1S/C27H27NO/c1-25-20-8-4-5-9-21(20)26(2,28-25)24-17-27(24,23-11-7-6-10-22(23)25)16-18-12-14-19(29-3)15-13-18/h4-15,24,28H,16-17H2,1-3H3/t24?,25?,26-,27+/m0/s1
InChIKeyAVILPFNRCKMWGG-VPMXTDFASA-N
XLogP5.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,4R)-4-[(4-methoxyphenyl)methyl]-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene with MolForge

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2-[(1S,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13,15-pentaen-4-yl]acetonitrile
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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-4-[(4-methoxyphenyl)methyl]-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene?
The IUPAC name of (1R,4R)-4-[(4-methoxyphenyl)methyl]-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene (CID 155028515) is (1R,4R)-4-[(4-methoxyphenyl)methyl]-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene.
What is the SMILES notation for (1R,4R)-4-[(4-methoxyphenyl)methyl]-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene?
The canonical SMILES for (1R,4R)-4-[(4-methoxyphenyl)methyl]-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene is COc1ccc(C[C@]23CC2[C@@]2(C)NC(C)(c4ccccc43)c3ccccc32)cc1.
What is the InChIKey of (1R,4R)-4-[(4-methoxyphenyl)methyl]-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene?
The InChIKey is AVILPFNRCKMWGG-VPMXTDFASA-N. The full InChI is InChI=1S/C27H27NO/c1-25-20-8-4-5-9-21(20)26(2,28-25)24-17-27(24,23-11-7-6-10-22(23)25)16-18-12-14-19(29-3)15-13-18/h4-15,24,28H,16-17H2,1-3H3/t24?,25?,26-,27+/m0/s1.
What are the key properties of (1R,4R)-4-[(4-methoxyphenyl)methyl]-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene?
(1R,4R)-4-[(4-methoxyphenyl)methyl]-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene has a molecular weight of 381.52 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-4-[(4-methoxyphenyl)methyl]-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene is sourced from PubChem (CID 155028515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).