(4-methoxycyclohexyl)-[(1S,13R)-1,17,17-trimethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone

C25H33N3O2 — CID 44538198

IUPAC(4-methoxycyclohexyl)-[(1S,13R)-1,17,17-trimethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone
SMILESCOC1CCC(C(=O)N2CC[C@@]3(C)c4cc5nccnc5cc4C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C25H33N3O2/c1-24(2)22-14-17-13-20-21(27-11-10-26-20)15-19(17)25(24,3)9-12-28(22)23(29)16-5-7-18(30-4)8-6-16/h10-11,13,15-16,18,22H,5-9,12,14H2,1-4H3/t16?,18?,22-,25+/m1/s1
InChIKeyREKUEVXFKOMWOH-WWAJGDBYSA-N
MW407.56 g/mol
LogP4.28
Rot. Bonds2

About (4-methoxycyclohexyl)-[(1S,13R)-1,17,17-trimethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone

(4-methoxycyclohexyl)-[(1S,13R)-1,17,17-trimethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone (PubChem CID 44538198) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is (4-methoxycyclohexyl)-[(1S,13R)-1,17,17-trimethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone.

Molecular Properties

Compound Name(4-methoxycyclohexyl)-[(1S,13R)-1,17,17-trimethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone
PubChem CID44538198
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name(4-methoxycyclohexyl)-[(1S,13R)-1,17,17-trimethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone
SMILESCOC1CCC(C(=O)N2CC[C@@]3(C)c4cc5nccnc5cc4C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C25H33N3O2/c1-24(2)22-14-17-13-20-21(27-11-10-26-20)15-19(17)25(24,3)9-12-28(22)23(29)16-5-7-18(30-4)8-6-16/h10-11,13,15-16,18,22H,5-9,12,14H2,1-4H3/t16?,18?,22-,25+/m1/s1
InChIKeyREKUEVXFKOMWOH-WWAJGDBYSA-N
XLogP4.28
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-methoxycyclohexyl)-[(1S,13R)-1,17,17-trimethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohexyl)-[(1S,13R)-1,17,17-trimethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone?
The IUPAC name of (4-methoxycyclohexyl)-[(1S,13R)-1,17,17-trimethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone (CID 44538198) is (4-methoxycyclohexyl)-[(1S,13R)-1,17,17-trimethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone.
What is the SMILES notation for (4-methoxycyclohexyl)-[(1S,13R)-1,17,17-trimethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone?
The canonical SMILES for (4-methoxycyclohexyl)-[(1S,13R)-1,17,17-trimethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone is COC1CCC(C(=O)N2CC[C@@]3(C)c4cc5nccnc5cc4C[C@@H]2C3(C)C)CC1.
What is the InChIKey of (4-methoxycyclohexyl)-[(1S,13R)-1,17,17-trimethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone?
The InChIKey is REKUEVXFKOMWOH-WWAJGDBYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-24(2)22-14-17-13-20-21(27-11-10-26-20)15-19(17)25(24,3)9-12-28(22)23(29)16-5-7-18(30-4)8-6-16/h10-11,13,15-16,18,22H,5-9,12,14H2,1-4H3/t16?,18?,22-,25+/m1/s1.
What are the key properties of (4-methoxycyclohexyl)-[(1S,13R)-1,17,17-trimethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone?
(4-methoxycyclohexyl)-[(1S,13R)-1,17,17-trimethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone has a molecular weight of 407.56 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycyclohexyl)-[(1S,13R)-1,17,17-trimethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone is sourced from PubChem (CID 44538198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).