10,18-dimethyl-5,5-diphenyl-21-propyl-6-oxa-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene

C36H31NO — CID 177070668

IUPAC10,18-dimethyl-5,5-diphenyl-21-propyl-6-oxa-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
SMILESCCCn1c2cc(C)ccc2c2c3ccc(C)cc3c3c(c21)C=CC(c1ccccc1)(c1ccccc1)O3
InChIInChI=1S/C36H31NO/c1-4-21-37-32-23-25(3)16-18-29(32)33-28-17-15-24(2)22-31(28)35-30(34(33)37)19-20-36(38-35,26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-20,22-23H,4,21H2,1-3H3
InChIKeyQEHDQJXKDBSZLB-UHFFFAOYSA-N
MW493.65 g/mol
LogP9.32
Rot. Bonds4

About 10,18-dimethyl-5,5-diphenyl-21-propyl-6-oxa-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene

10,18-dimethyl-5,5-diphenyl-21-propyl-6-oxa-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene (PubChem CID 177070668) has the molecular formula C36H31NO and a molecular weight of 493.65 g/mol. Its IUPAC name is 10,18-dimethyl-5,5-diphenyl-21-propyl-6-oxa-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name10,18-dimethyl-5,5-diphenyl-21-propyl-6-oxa-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
PubChem CID177070668
Molecular FormulaC36H31NO
Molecular Weight493.65 g/mol
Exact Mass493.24
IUPAC Name10,18-dimethyl-5,5-diphenyl-21-propyl-6-oxa-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
SMILESCCCn1c2cc(C)ccc2c2c3ccc(C)cc3c3c(c21)C=CC(c1ccccc1)(c1ccccc1)O3
InChIInChI=1S/C36H31NO/c1-4-21-37-32-23-25(3)16-18-29(32)33-28-17-15-24(2)22-31(28)35-30(34(33)37)19-20-36(38-35,26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-20,22-23H,4,21H2,1-3H3
InChIKeyQEHDQJXKDBSZLB-UHFFFAOYSA-N
XLogP9.32
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 10,18-dimethyl-5,5-diphenyl-21-propyl-6-oxa-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,18-dimethyl-5,5-diphenyl-21-propyl-6-oxa-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene?
The IUPAC name of 10,18-dimethyl-5,5-diphenyl-21-propyl-6-oxa-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene (CID 177070668) is 10,18-dimethyl-5,5-diphenyl-21-propyl-6-oxa-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene.
What is the SMILES notation for 10,18-dimethyl-5,5-diphenyl-21-propyl-6-oxa-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene?
The canonical SMILES for 10,18-dimethyl-5,5-diphenyl-21-propyl-6-oxa-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene is CCCn1c2cc(C)ccc2c2c3ccc(C)cc3c3c(c21)C=CC(c1ccccc1)(c1ccccc1)O3.
What is the InChIKey of 10,18-dimethyl-5,5-diphenyl-21-propyl-6-oxa-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene?
The InChIKey is QEHDQJXKDBSZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31NO/c1-4-21-37-32-23-25(3)16-18-29(32)33-28-17-15-24(2)22-31(28)35-30(34(33)37)19-20-36(38-35,26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-20,22-23H,4,21H2,1-3H3.
What are the key properties of 10,18-dimethyl-5,5-diphenyl-21-propyl-6-oxa-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene?
10,18-dimethyl-5,5-diphenyl-21-propyl-6-oxa-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene has a molecular weight of 493.65 g/mol, XLogP of 9.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,18-dimethyl-5,5-diphenyl-21-propyl-6-oxa-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene is sourced from PubChem (CID 177070668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).