(1S,15R,16S,20S)-18-cyclohexyl-16,19-dimethyl-17-oxa-3,13,19-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene

C25H35N3O — CID 51361018

IUPAC(1S,15R,16S,20S)-18-cyclohexyl-16,19-dimethyl-17-oxa-3,13,19-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene
SMILESC[C@@H]1OC(C2CCCCC2)N(C)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]12
InChIInChI=1S/C25H35N3O/c1-16-20-15-28-13-12-19-18-10-6-7-11-21(18)26-24(19)23(28)14-22(20)27(2)25(29-16)17-8-4-3-5-9-17/h6-7,10-11,16-17,20,22-23,25-26H,3-5,8-9,12-15H2,1-2H3/t16-,20-,22-,23-,25?/m0/s1
InChIKeyAUBFQKOABZKPFV-YQWGFCSGSA-N
MW393.58 g/mol
LogP4.71
Rot. Bonds1

About (1S,15R,16S,20S)-18-cyclohexyl-16,19-dimethyl-17-oxa-3,13,19-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene

(1S,15R,16S,20S)-18-cyclohexyl-16,19-dimethyl-17-oxa-3,13,19-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene (PubChem CID 51361018) has the molecular formula C25H35N3O and a molecular weight of 393.58 g/mol. Its IUPAC name is (1S,15R,16S,20S)-18-cyclohexyl-16,19-dimethyl-17-oxa-3,13,19-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene.

Molecular Properties

Compound Name(1S,15R,16S,20S)-18-cyclohexyl-16,19-dimethyl-17-oxa-3,13,19-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene
PubChem CID51361018
Molecular FormulaC25H35N3O
Molecular Weight393.58 g/mol
Exact Mass393.28
IUPAC Name(1S,15R,16S,20S)-18-cyclohexyl-16,19-dimethyl-17-oxa-3,13,19-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene
SMILESC[C@@H]1OC(C2CCCCC2)N(C)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]12
InChIInChI=1S/C25H35N3O/c1-16-20-15-28-13-12-19-18-10-6-7-11-21(18)26-24(19)23(28)14-22(20)27(2)25(29-16)17-8-4-3-5-9-17/h6-7,10-11,16-17,20,22-23,25-26H,3-5,8-9,12-15H2,1-2H3/t16-,20-,22-,23-,25?/m0/s1
InChIKeyAUBFQKOABZKPFV-YQWGFCSGSA-N
XLogP4.71
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,15R,16S,20S)-18-cyclohexyl-16,19-dimethyl-17-oxa-3,13,19-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene?
The IUPAC name of (1S,15R,16S,20S)-18-cyclohexyl-16,19-dimethyl-17-oxa-3,13,19-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene (CID 51361018) is (1S,15R,16S,20S)-18-cyclohexyl-16,19-dimethyl-17-oxa-3,13,19-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene.
What is the SMILES notation for (1S,15R,16S,20S)-18-cyclohexyl-16,19-dimethyl-17-oxa-3,13,19-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene?
The canonical SMILES for (1S,15R,16S,20S)-18-cyclohexyl-16,19-dimethyl-17-oxa-3,13,19-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene is C[C@@H]1OC(C2CCCCC2)N(C)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]12.
What is the InChIKey of (1S,15R,16S,20S)-18-cyclohexyl-16,19-dimethyl-17-oxa-3,13,19-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene?
The InChIKey is AUBFQKOABZKPFV-YQWGFCSGSA-N. The full InChI is InChI=1S/C25H35N3O/c1-16-20-15-28-13-12-19-18-10-6-7-11-21(18)26-24(19)23(28)14-22(20)27(2)25(29-16)17-8-4-3-5-9-17/h6-7,10-11,16-17,20,22-23,25-26H,3-5,8-9,12-15H2,1-2H3/t16-,20-,22-,23-,25?/m0/s1.
What are the key properties of (1S,15R,16S,20S)-18-cyclohexyl-16,19-dimethyl-17-oxa-3,13,19-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene?
(1S,15R,16S,20S)-18-cyclohexyl-16,19-dimethyl-17-oxa-3,13,19-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene has a molecular weight of 393.58 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15R,16S,20S)-18-cyclohexyl-16,19-dimethyl-17-oxa-3,13,19-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene is sourced from PubChem (CID 51361018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).