19-deuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene

C29H31NO — CID 170658568

IUPAC19-deuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
SMILES[2H]c1cc2cc(CC(C)(C)C)cc3c2c(n1)-c1cc2ccccc2c(CC(C)(C)C)c1O3
InChIInChI=1S/C29H31NO/c1-28(2,3)16-18-13-20-11-12-30-26-22-15-19-9-7-8-10-21(19)23(17-29(4,5)6)27(22)31-24(14-18)25(20)26/h7-15H,16-17H2,1-6H3/i12D
InChIKeyMJZSIVNNZJASBX-UQBWLURTSA-N
MW410.58 g/mol
LogP8.34
Rot. Bonds2

About 19-deuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene

19-deuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene (PubChem CID 170658568) has the molecular formula C29H31NO and a molecular weight of 410.58 g/mol. Its IUPAC name is 19-deuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene.

Molecular Properties

Compound Name19-deuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
PubChem CID170658568
Molecular FormulaC29H31NO
Molecular Weight410.58 g/mol
Exact Mass410.25
IUPAC Name19-deuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
SMILES[2H]c1cc2cc(CC(C)(C)C)cc3c2c(n1)-c1cc2ccccc2c(CC(C)(C)C)c1O3
InChIInChI=1S/C29H31NO/c1-28(2,3)16-18-13-20-11-12-30-26-22-15-19-9-7-8-10-21(19)23(17-29(4,5)6)27(22)31-24(14-18)25(20)26/h7-15H,16-17H2,1-6H3/i12D
InChIKeyMJZSIVNNZJASBX-UQBWLURTSA-N
XLogP8.34
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 19-deuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-deuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?
The IUPAC name of 19-deuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene (CID 170658568) is 19-deuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene.
What is the SMILES notation for 19-deuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?
The canonical SMILES for 19-deuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene is [2H]c1cc2cc(CC(C)(C)C)cc3c2c(n1)-c1cc2ccccc2c(CC(C)(C)C)c1O3.
What is the InChIKey of 19-deuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?
The InChIKey is MJZSIVNNZJASBX-UQBWLURTSA-N. The full InChI is InChI=1S/C29H31NO/c1-28(2,3)16-18-13-20-11-12-30-26-22-15-19-9-7-8-10-21(19)23(17-29(4,5)6)27(22)31-24(14-18)25(20)26/h7-15H,16-17H2,1-6H3/i12D.
What are the key properties of 19-deuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?
19-deuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene has a molecular weight of 410.58 g/mol, XLogP of 8.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-deuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene is sourced from PubChem (CID 170658568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).