(4-methoxycyclohexyl)-[(1S,12S)-1,5,6,16,16-pentamethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),6,9-tetraen-13-yl]methanone

C26H37N3O2 — CID 58497757

IUPAC(4-methoxycyclohexyl)-[(1S,12S)-1,5,6,16,16-pentamethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),6,9-tetraen-13-yl]methanone
SMILESCOC1CCC(C(=O)N2CC[C@@]3(C)c4cc5c(cc4C[C@H]2C3(C)C)nc(C)n5C)CC1
InChIInChI=1S/C26H37N3O2/c1-16-27-21-13-18-14-23-25(2,3)26(4,20(18)15-22(21)28(16)5)11-12-29(23)24(30)17-7-9-19(31-6)10-8-17/h13,15,17,19,23H,7-12,14H2,1-6H3/t17?,19?,23-,26-/m0/s1
InChIKeyCJEZKBCRATVSSR-WMBNHEOSSA-N
MW423.60 g/mol
LogP4.53
Rot. Bonds2

About (4-methoxycyclohexyl)-[(1S,12S)-1,5,6,16,16-pentamethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),6,9-tetraen-13-yl]methanone

(4-methoxycyclohexyl)-[(1S,12S)-1,5,6,16,16-pentamethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),6,9-tetraen-13-yl]methanone (PubChem CID 58497757) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is (4-methoxycyclohexyl)-[(1S,12S)-1,5,6,16,16-pentamethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),6,9-tetraen-13-yl]methanone.

Molecular Properties

Compound Name(4-methoxycyclohexyl)-[(1S,12S)-1,5,6,16,16-pentamethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),6,9-tetraen-13-yl]methanone
PubChem CID58497757
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC Name(4-methoxycyclohexyl)-[(1S,12S)-1,5,6,16,16-pentamethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),6,9-tetraen-13-yl]methanone
SMILESCOC1CCC(C(=O)N2CC[C@@]3(C)c4cc5c(cc4C[C@H]2C3(C)C)nc(C)n5C)CC1
InChIInChI=1S/C26H37N3O2/c1-16-27-21-13-18-14-23-25(2,3)26(4,20(18)15-22(21)28(16)5)11-12-29(23)24(30)17-7-9-19(31-6)10-8-17/h13,15,17,19,23H,7-12,14H2,1-6H3/t17?,19?,23-,26-/m0/s1
InChIKeyCJEZKBCRATVSSR-WMBNHEOSSA-N
XLogP4.53
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-methoxycyclohexyl)-[(1S,12S)-1,5,6,16,16-pentamethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),6,9-tetraen-13-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohexyl)-[(1S,12S)-1,5,6,16,16-pentamethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),6,9-tetraen-13-yl]methanone?
The IUPAC name of (4-methoxycyclohexyl)-[(1S,12S)-1,5,6,16,16-pentamethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),6,9-tetraen-13-yl]methanone (CID 58497757) is (4-methoxycyclohexyl)-[(1S,12S)-1,5,6,16,16-pentamethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),6,9-tetraen-13-yl]methanone.
What is the SMILES notation for (4-methoxycyclohexyl)-[(1S,12S)-1,5,6,16,16-pentamethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),6,9-tetraen-13-yl]methanone?
The canonical SMILES for (4-methoxycyclohexyl)-[(1S,12S)-1,5,6,16,16-pentamethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),6,9-tetraen-13-yl]methanone is COC1CCC(C(=O)N2CC[C@@]3(C)c4cc5c(cc4C[C@H]2C3(C)C)nc(C)n5C)CC1.
What is the InChIKey of (4-methoxycyclohexyl)-[(1S,12S)-1,5,6,16,16-pentamethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),6,9-tetraen-13-yl]methanone?
The InChIKey is CJEZKBCRATVSSR-WMBNHEOSSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-16-27-21-13-18-14-23-25(2,3)26(4,20(18)15-22(21)28(16)5)11-12-29(23)24(30)17-7-9-19(31-6)10-8-17/h13,15,17,19,23H,7-12,14H2,1-6H3/t17?,19?,23-,26-/m0/s1.
What are the key properties of (4-methoxycyclohexyl)-[(1S,12S)-1,5,6,16,16-pentamethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),6,9-tetraen-13-yl]methanone?
(4-methoxycyclohexyl)-[(1S,12S)-1,5,6,16,16-pentamethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),6,9-tetraen-13-yl]methanone has a molecular weight of 423.60 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycyclohexyl)-[(1S,12S)-1,5,6,16,16-pentamethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),6,9-tetraen-13-yl]methanone is sourced from PubChem (CID 58497757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).