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

C37H35NO — CID 170658422

IUPAC14,20-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
SMILESCC(C)(C)Cc1c2c(cc3cc4ccccc4cc13)-c1nccc3c1c(cc1c(CC(C)(C)C)cccc13)O2
InChIInChI=1S/C37H35NO/c1-36(2,3)20-24-12-9-13-26-27-14-15-38-34-30-18-25-16-22-10-7-8-11-23(22)17-28(25)31(21-37(4,5)6)35(30)39-32(33(27)34)19-29(24)26/h7-19H,20-21H2,1-6H3
InChIKeyFADFKKSAWXECNU-UHFFFAOYSA-N
MW509.69 g/mol
LogP10.64
Rot. Bonds2

About 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

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 (PubChem CID 170658422) has the molecular formula C37H35NO and a molecular weight of 509.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14,20-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
PubChem CID170658422
Molecular FormulaC37H35NO
Molecular Weight509.69 g/mol
Exact Mass509.27
IUPAC Name14,20-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
SMILESCC(C)(C)Cc1c2c(cc3cc4ccccc4cc13)-c1nccc3c1c(cc1c(CC(C)(C)C)cccc13)O2
InChIInChI=1S/C37H35NO/c1-36(2,3)20-24-12-9-13-26-27-14-15-38-34-30-18-25-16-22-10-7-8-11-23(22)17-28(25)31(21-37(4,5)6)35(30)39-32(33(27)34)19-29(24)26/h7-19H,20-21H2,1-6H3
InChIKeyFADFKKSAWXECNU-UHFFFAOYSA-N
XLogP10.64
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
[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
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
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
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
CID 170658484
CID 170658484
CID 170658904
CID 170658904
[7-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)-7-methyl-3-methylsulfanylnaphthalen-2-yl]benzo[f]isoquinolin-5-yl] benzenesulfonate
CID 168733176

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)Cc1c2c(cc3cc4ccccc4cc13)-c1nccc3c1c(cc1c(CC(C)(C)C)cccc13)O2.
What is the InChIKey of 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?
The InChIKey is FADFKKSAWXECNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35NO/c1-36(2,3)20-24-12-9-13-26-27-14-15-38-34-30-18-25-16-22-10-7-8-11-23(22)17-28(25)31(21-37(4,5)6)35(30)39-32(33(27)34)19-29(24)26/h7-19H,20-21H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 509.69 g/mol, XLogP of 10.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170658422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).