(2R)-2-methyl-4-[5-[4-(4-trityl-1,2,4-triazol-3-yl)cyclohexyl]oxy-1,6-naphthyridin-7-yl]morpholine

C40H40N6O2 — CID 167375877

IUPAC(2R)-2-methyl-4-[5-[4-(4-trityl-1,2,4-triazol-3-yl)cyclohexyl]oxy-1,6-naphthyridin-7-yl]morpholine
SMILESC[C@@H]1CN(c2cc3ncccc3c(OC3CCC(c4nncn4C(c4ccccc4)(c4ccccc4)c4ccccc4)CC3)n2)CCO1
InChIInChI=1S/C40H40N6O2/c1-29-27-45(24-25-47-29)37-26-36-35(18-11-23-41-36)39(43-37)48-34-21-19-30(20-22-34)38-44-42-28-46(38)40(31-12-5-2-6-13-31,32-14-7-3-8-15-32)33-16-9-4-10-17-33/h2-18,23,26,28-30,34H,19-22,24-25,27H2,1H3/t29-,30?,34?/m1/s1
InChIKeyGPDRWLPKHHZOSC-NYMLNQHWSA-N
MW636.80 g/mol
LogP7.39
Rot. Bonds8

About (2R)-2-methyl-4-[5-[4-(4-trityl-1,2,4-triazol-3-yl)cyclohexyl]oxy-1,6-naphthyridin-7-yl]morpholine

(2R)-2-methyl-4-[5-[4-(4-trityl-1,2,4-triazol-3-yl)cyclohexyl]oxy-1,6-naphthyridin-7-yl]morpholine (PubChem CID 167375877) has the molecular formula C40H40N6O2 and a molecular weight of 636.80 g/mol. Its IUPAC name is (2R)-2-methyl-4-[5-[4-(4-trityl-1,2,4-triazol-3-yl)cyclohexyl]oxy-1,6-naphthyridin-7-yl]morpholine.

Molecular Properties

Compound Name(2R)-2-methyl-4-[5-[4-(4-trityl-1,2,4-triazol-3-yl)cyclohexyl]oxy-1,6-naphthyridin-7-yl]morpholine
PubChem CID167375877
Molecular FormulaC40H40N6O2
Molecular Weight636.80 g/mol
Exact Mass636.32
IUPAC Name(2R)-2-methyl-4-[5-[4-(4-trityl-1,2,4-triazol-3-yl)cyclohexyl]oxy-1,6-naphthyridin-7-yl]morpholine
SMILESC[C@@H]1CN(c2cc3ncccc3c(OC3CCC(c4nncn4C(c4ccccc4)(c4ccccc4)c4ccccc4)CC3)n2)CCO1
InChIInChI=1S/C40H40N6O2/c1-29-27-45(24-25-47-29)37-26-36-35(18-11-23-41-36)39(43-37)48-34-21-19-30(20-22-34)38-44-42-28-46(38)40(31-12-5-2-6-13-31,32-14-7-3-8-15-32)33-16-9-4-10-17-33/h2-18,23,26,28-30,34H,19-22,24-25,27H2,1H3/t29-,30?,34?/m1/s1
InChIKeyGPDRWLPKHHZOSC-NYMLNQHWSA-N
XLogP7.39
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-[5-[4-(4-trityl-1,2,4-triazol-3-yl)cyclohexyl]oxy-1,6-naphthyridin-7-yl]morpholine?
The IUPAC name of (2R)-2-methyl-4-[5-[4-(4-trityl-1,2,4-triazol-3-yl)cyclohexyl]oxy-1,6-naphthyridin-7-yl]morpholine (CID 167375877) is (2R)-2-methyl-4-[5-[4-(4-trityl-1,2,4-triazol-3-yl)cyclohexyl]oxy-1,6-naphthyridin-7-yl]morpholine.
What is the SMILES notation for (2R)-2-methyl-4-[5-[4-(4-trityl-1,2,4-triazol-3-yl)cyclohexyl]oxy-1,6-naphthyridin-7-yl]morpholine?
The canonical SMILES for (2R)-2-methyl-4-[5-[4-(4-trityl-1,2,4-triazol-3-yl)cyclohexyl]oxy-1,6-naphthyridin-7-yl]morpholine is C[C@@H]1CN(c2cc3ncccc3c(OC3CCC(c4nncn4C(c4ccccc4)(c4ccccc4)c4ccccc4)CC3)n2)CCO1.
What is the InChIKey of (2R)-2-methyl-4-[5-[4-(4-trityl-1,2,4-triazol-3-yl)cyclohexyl]oxy-1,6-naphthyridin-7-yl]morpholine?
The InChIKey is GPDRWLPKHHZOSC-NYMLNQHWSA-N. The full InChI is InChI=1S/C40H40N6O2/c1-29-27-45(24-25-47-29)37-26-36-35(18-11-23-41-36)39(43-37)48-34-21-19-30(20-22-34)38-44-42-28-46(38)40(31-12-5-2-6-13-31,32-14-7-3-8-15-32)33-16-9-4-10-17-33/h2-18,23,26,28-30,34H,19-22,24-25,27H2,1H3/t29-,30?,34?/m1/s1.
What are the key properties of (2R)-2-methyl-4-[5-[4-(4-trityl-1,2,4-triazol-3-yl)cyclohexyl]oxy-1,6-naphthyridin-7-yl]morpholine?
(2R)-2-methyl-4-[5-[4-(4-trityl-1,2,4-triazol-3-yl)cyclohexyl]oxy-1,6-naphthyridin-7-yl]morpholine has a molecular weight of 636.80 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-[5-[4-(4-trityl-1,2,4-triazol-3-yl)cyclohexyl]oxy-1,6-naphthyridin-7-yl]morpholine is sourced from PubChem (CID 167375877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).