10-(2,2-dimethylpropyl)-7-methyl-15-(2-methylphenyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene

C32H29NO — CID 176851432

IUPAC10-(2,2-dimethylpropyl)-7-methyl-15-(2-methylphenyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
SMILESCc1ccc2cc3c(c(CC(C)(C)C)c2c1)Oc1cc(-c2ccccc2C)cc2ccnc-3c12
InChIInChI=1S/C32H29NO/c1-19-10-11-21-16-26-30-29-22(12-13-33-30)15-23(24-9-7-6-8-20(24)2)17-28(29)34-31(26)27(25(21)14-19)18-32(3,4)5/h6-17H,18H2,1-5H3
InChIKeyQKASWGWEKUASQB-UHFFFAOYSA-N
MW443.59 g/mol
LogP9.03
Rot. Bonds2

About 10-(2,2-dimethylpropyl)-7-methyl-15-(2-methylphenyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene

10-(2,2-dimethylpropyl)-7-methyl-15-(2-methylphenyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene (PubChem CID 176851432) has the molecular formula C32H29NO and a molecular weight of 443.59 g/mol. Its IUPAC name is 10-(2,2-dimethylpropyl)-7-methyl-15-(2-methylphenyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene.

Molecular Properties

Compound Name10-(2,2-dimethylpropyl)-7-methyl-15-(2-methylphenyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
PubChem CID176851432
Molecular FormulaC32H29NO
Molecular Weight443.59 g/mol
Exact Mass443.22
IUPAC Name10-(2,2-dimethylpropyl)-7-methyl-15-(2-methylphenyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
SMILESCc1ccc2cc3c(c(CC(C)(C)C)c2c1)Oc1cc(-c2ccccc2C)cc2ccnc-3c12
InChIInChI=1S/C32H29NO/c1-19-10-11-21-16-26-30-29-22(12-13-33-30)15-23(24-9-7-6-8-20(24)2)17-28(29)34-31(26)27(25(21)14-19)18-32(3,4)5/h6-17H,18H2,1-5H3
InChIKeyQKASWGWEKUASQB-UHFFFAOYSA-N
XLogP9.03
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 10-(2,2-dimethylpropyl)-7-methyl-15-(2-methylphenyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2,2-dimethylpropyl)-7-methyl-15-(2-methylphenyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?
The IUPAC name of 10-(2,2-dimethylpropyl)-7-methyl-15-(2-methylphenyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene (CID 176851432) is 10-(2,2-dimethylpropyl)-7-methyl-15-(2-methylphenyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene.
What is the SMILES notation for 10-(2,2-dimethylpropyl)-7-methyl-15-(2-methylphenyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?
The canonical SMILES for 10-(2,2-dimethylpropyl)-7-methyl-15-(2-methylphenyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene is Cc1ccc2cc3c(c(CC(C)(C)C)c2c1)Oc1cc(-c2ccccc2C)cc2ccnc-3c12.
What is the InChIKey of 10-(2,2-dimethylpropyl)-7-methyl-15-(2-methylphenyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?
The InChIKey is QKASWGWEKUASQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO/c1-19-10-11-21-16-26-30-29-22(12-13-33-30)15-23(24-9-7-6-8-20(24)2)17-28(29)34-31(26)27(25(21)14-19)18-32(3,4)5/h6-17H,18H2,1-5H3.
What are the key properties of 10-(2,2-dimethylpropyl)-7-methyl-15-(2-methylphenyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?
10-(2,2-dimethylpropyl)-7-methyl-15-(2-methylphenyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene has a molecular weight of 443.59 g/mol, XLogP of 9.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,2-dimethylpropyl)-7-methyl-15-(2-methylphenyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene is sourced from PubChem (CID 176851432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).