4,21-bis(2,2-dimethylpropyl)-19,23-dioxa-12-azahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1,3,5,7,9(24),10,12,14(22),15,17,20-undecaene

C31H31NO2 — CID 170658776

IUPAC4,21-bis(2,2-dimethylpropyl)-19,23-dioxa-12-azahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1,3,5,7,9(24),10,12,14(22),15,17,20-undecaene
SMILESCC(C)(C)Cc1cccc2c1cc1c3c(nccc32)-c2cc3ccoc3c(CC(C)(C)C)c2O1
InChIInChI=1S/C31H31NO2/c1-30(2,3)16-19-8-7-9-20-21-10-12-32-27-23-14-18-11-13-33-28(18)24(17-31(4,5)6)29(23)34-25(26(21)27)15-22(19)20/h7-15H,16-17H2,1-6H3
InChIKeyMTMJDBLICDQDHC-UHFFFAOYSA-N
MW449.59 g/mol
LogP9.08
Rot. Bonds2

About 4,21-bis(2,2-dimethylpropyl)-19,23-dioxa-12-azahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1,3,5,7,9(24),10,12,14(22),15,17,20-undecaene

4,21-bis(2,2-dimethylpropyl)-19,23-dioxa-12-azahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1,3,5,7,9(24),10,12,14(22),15,17,20-undecaene (PubChem CID 170658776) has the molecular formula C31H31NO2 and a molecular weight of 449.59 g/mol. Its IUPAC name is 4,21-bis(2,2-dimethylpropyl)-19,23-dioxa-12-azahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1,3,5,7,9(24),10,12,14(22),15,17,20-undecaene.

Molecular Properties

Compound Name4,21-bis(2,2-dimethylpropyl)-19,23-dioxa-12-azahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1,3,5,7,9(24),10,12,14(22),15,17,20-undecaene
PubChem CID170658776
Molecular FormulaC31H31NO2
Molecular Weight449.59 g/mol
Exact Mass449.24
IUPAC Name4,21-bis(2,2-dimethylpropyl)-19,23-dioxa-12-azahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1,3,5,7,9(24),10,12,14(22),15,17,20-undecaene
SMILESCC(C)(C)Cc1cccc2c1cc1c3c(nccc32)-c2cc3ccoc3c(CC(C)(C)C)c2O1
InChIInChI=1S/C31H31NO2/c1-30(2,3)16-19-8-7-9-20-21-10-12-32-27-23-14-18-11-13-33-28(18)24(17-31(4,5)6)29(23)34-25(26(21)27)15-22(19)20/h7-15H,16-17H2,1-6H3
InChIKeyMTMJDBLICDQDHC-UHFFFAOYSA-N
XLogP9.08
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,21-bis(2,2-dimethylpropyl)-19,23-dioxa-12-azahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1,3,5,7,9(24),10,12,14(22),15,17,20-undecaene with MolForge

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Related Compounds

14,20-bis(2,2-dimethylpropyl)-16-oxa-28-azaheptacyclo[15.11.1.02,15.04,13.06,11.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26-tetradecaene
CID 170658422
[10-(2,2-dimethylpropyl)-15-methyl-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-decaen-16-yl]-trimethylgermane
CID 176607021
10,16-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
CID 168732843
CID 168733230
CID 168733230
[15-(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-decaen-10-yl]methyl-trimethylgermane
CID 176606976
CID 170658484
CID 170658484
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
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
CID 170658904
CID 170658904
18,19-dideuterio-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 170658439
CID 174064740
CID 174064740
23-deuterio-10,16-bis(2,2-dimethylpropyl)-6-methyl-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
CID 170658449

Frequently Asked Questions

What is the IUPAC name of 4,21-bis(2,2-dimethylpropyl)-19,23-dioxa-12-azahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1,3,5,7,9(24),10,12,14(22),15,17,20-undecaene?
The IUPAC name of 4,21-bis(2,2-dimethylpropyl)-19,23-dioxa-12-azahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1,3,5,7,9(24),10,12,14(22),15,17,20-undecaene (CID 170658776) is 4,21-bis(2,2-dimethylpropyl)-19,23-dioxa-12-azahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1,3,5,7,9(24),10,12,14(22),15,17,20-undecaene.
What is the SMILES notation for 4,21-bis(2,2-dimethylpropyl)-19,23-dioxa-12-azahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1,3,5,7,9(24),10,12,14(22),15,17,20-undecaene?
The canonical SMILES for 4,21-bis(2,2-dimethylpropyl)-19,23-dioxa-12-azahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1,3,5,7,9(24),10,12,14(22),15,17,20-undecaene is CC(C)(C)Cc1cccc2c1cc1c3c(nccc32)-c2cc3ccoc3c(CC(C)(C)C)c2O1.
What is the InChIKey of 4,21-bis(2,2-dimethylpropyl)-19,23-dioxa-12-azahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1,3,5,7,9(24),10,12,14(22),15,17,20-undecaene?
The InChIKey is MTMJDBLICDQDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO2/c1-30(2,3)16-19-8-7-9-20-21-10-12-32-27-23-14-18-11-13-33-28(18)24(17-31(4,5)6)29(23)34-25(26(21)27)15-22(19)20/h7-15H,16-17H2,1-6H3.
What are the key properties of 4,21-bis(2,2-dimethylpropyl)-19,23-dioxa-12-azahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1,3,5,7,9(24),10,12,14(22),15,17,20-undecaene?
4,21-bis(2,2-dimethylpropyl)-19,23-dioxa-12-azahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1,3,5,7,9(24),10,12,14(22),15,17,20-undecaene has a molecular weight of 449.59 g/mol, XLogP of 9.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,21-bis(2,2-dimethylpropyl)-19,23-dioxa-12-azahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1,3,5,7,9(24),10,12,14(22),15,17,20-undecaene is sourced from PubChem (CID 170658776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).