2-(1,3,3a,4,5,6,7,7a-octahydrobenzotriazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol

C38H66N6O3 — CID 169290582

IUPAC2-(1,3,3a,4,5,6,7,7a-octahydrobenzotriazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol
SMILESOC1CC(N(C2CCC(C3NC4CCCCC4O3)CC2)C2CCC(C3NC4CCCCC4O3)CC2)CCC1N1NC2CCCCC2N1
InChIInChI=1S/C38H66N6O3/c45-34-23-28(21-22-33(34)44-41-29-7-1-2-8-30(29)42-44)43(26-17-13-24(14-18-26)37-39-31-9-3-5-11-35(31)46-37)27-19-15-25(16-20-27)38-40-32-10-4-6-12-36(32)47-38/h24-42,45H,1-23H2
InChIKeyUDELJMAZRKCPIA-UHFFFAOYSA-N
MW654.98 g/mol
LogP4.84
Rot. Bonds6

About 2-(1,3,3a,4,5,6,7,7a-octahydrobenzotriazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol

2-(1,3,3a,4,5,6,7,7a-octahydrobenzotriazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol (PubChem CID 169290582) has the molecular formula C38H66N6O3 and a molecular weight of 654.98 g/mol. Its IUPAC name is 2-(1,3,3a,4,5,6,7,7a-octahydrobenzotriazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name2-(1,3,3a,4,5,6,7,7a-octahydrobenzotriazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol
PubChem CID169290582
Molecular FormulaC38H66N6O3
Molecular Weight654.98 g/mol
Exact Mass654.52
IUPAC Name2-(1,3,3a,4,5,6,7,7a-octahydrobenzotriazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol
SMILESOC1CC(N(C2CCC(C3NC4CCCCC4O3)CC2)C2CCC(C3NC4CCCCC4O3)CC2)CCC1N1NC2CCCCC2N1
InChIInChI=1S/C38H66N6O3/c45-34-23-28(21-22-33(34)44-41-29-7-1-2-8-30(29)42-44)43(26-17-13-24(14-18-26)37-39-31-9-3-5-11-35(31)46-37)27-19-15-25(16-20-27)38-40-32-10-4-6-12-36(32)47-38/h24-42,45H,1-23H2
InChIKeyUDELJMAZRKCPIA-UHFFFAOYSA-N
XLogP4.84
TPSA93.29 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.98
LogP ≤ 54.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-(1,3,3a,4,5,6,7,7a-octahydrobenzotriazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

9-[4-[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)cyclohexyl]cyclohexyl]-3-N,3-N,6-N,6-N-tetracyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole-3,6-diamine
CID 140888668
6-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-amine
CID 24869862
2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol
CID 169290588
1,8,9,23,24,25-hexazahexacyclo[19.2.1.18,11.02,7.010,15.017,22]pentacosan-3-ol
CID 173352856
28-oxa-21-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosane
CID 174814413
3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol
CID 586626
2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole
CID 164705933
9-(2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-N-(4-cyclohexylcyclohexyl)-N-[4-(4-cyclohexylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-amine
CID 175613531
9-[4-[3,4-bis(trifluoromethyl)cyclohexyl]cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-amine
CID 140888621
N,N-dicyclohexyl-4-[9-[4-[4-(2,6-dicyclohexyl-1,3-diazinan-4-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexan-1-amine
CID 140888731
3-N,3-N,6-N,6-N-tetracyclohexyl-9-(2-cyclohexyl-1,3-diazinan-5-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole-3,6-diamine
CID 140888740
(1R,3R,8S)-9-oxabicyclo[6.1.0]nonan-3-ol
CID 100917499

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,3a,4,5,6,7,7a-octahydrobenzotriazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol?
The IUPAC name of 2-(1,3,3a,4,5,6,7,7a-octahydrobenzotriazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol (CID 169290582) is 2-(1,3,3a,4,5,6,7,7a-octahydrobenzotriazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol.
What is the SMILES notation for 2-(1,3,3a,4,5,6,7,7a-octahydrobenzotriazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol?
The canonical SMILES for 2-(1,3,3a,4,5,6,7,7a-octahydrobenzotriazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol is OC1CC(N(C2CCC(C3NC4CCCCC4O3)CC2)C2CCC(C3NC4CCCCC4O3)CC2)CCC1N1NC2CCCCC2N1.
What is the InChIKey of 2-(1,3,3a,4,5,6,7,7a-octahydrobenzotriazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol?
The InChIKey is UDELJMAZRKCPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66N6O3/c45-34-23-28(21-22-33(34)44-41-29-7-1-2-8-30(29)42-44)43(26-17-13-24(14-18-26)37-39-31-9-3-5-11-35(31)46-37)27-19-15-25(16-20-27)38-40-32-10-4-6-12-36(32)47-38/h24-42,45H,1-23H2.
What are the key properties of 2-(1,3,3a,4,5,6,7,7a-octahydrobenzotriazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol?
2-(1,3,3a,4,5,6,7,7a-octahydrobenzotriazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol has a molecular weight of 654.98 g/mol, XLogP of 4.84, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,3a,4,5,6,7,7a-octahydrobenzotriazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 169290582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).