(2-chloro-4-methoxyphenyl)-[12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl]methanol

C20H23ClN4O3 — CID 175902626

IUPAC(2-chloro-4-methoxyphenyl)-[12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl]methanol
SMILESCOCC1(C)CNc2cnc3[nH]cc(C(O)c4ccc(OC)cc4Cl)c3c2N1
InChIInChI=1S/C20H23ClN4O3/c1-20(10-27-2)9-24-15-8-23-19-16(17(15)25-20)13(7-22-19)18(26)12-5-4-11(28-3)6-14(12)21/h4-8,18,24-26H,9-10H2,1-3H3,(H,22,23)
InChIKeyLRLVLSXIZGZKNV-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.55
Rot. Bonds5

About (2-chloro-4-methoxyphenyl)-[12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl]methanol

(2-chloro-4-methoxyphenyl)-[12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl]methanol (PubChem CID 175902626) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is (2-chloro-4-methoxyphenyl)-[12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl]methanol.

Molecular Properties

Compound Name(2-chloro-4-methoxyphenyl)-[12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl]methanol
PubChem CID175902626
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name(2-chloro-4-methoxyphenyl)-[12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl]methanol
SMILESCOCC1(C)CNc2cnc3[nH]cc(C(O)c4ccc(OC)cc4Cl)c3c2N1
InChIInChI=1S/C20H23ClN4O3/c1-20(10-27-2)9-24-15-8-23-19-16(17(15)25-20)13(7-22-19)18(26)12-5-4-11(28-3)6-14(12)21/h4-8,18,24-26H,9-10H2,1-3H3,(H,22,23)
InChIKeyLRLVLSXIZGZKNV-UHFFFAOYSA-N
XLogP3.55
TPSA91.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2-chloro-4-methoxyphenyl)-[12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methoxyphenyl)-[12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl]methanol?
The IUPAC name of (2-chloro-4-methoxyphenyl)-[12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl]methanol (CID 175902626) is (2-chloro-4-methoxyphenyl)-[12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl]methanol.
What is the SMILES notation for (2-chloro-4-methoxyphenyl)-[12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl]methanol?
The canonical SMILES for (2-chloro-4-methoxyphenyl)-[12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl]methanol is COCC1(C)CNc2cnc3[nH]cc(C(O)c4ccc(OC)cc4Cl)c3c2N1.
What is the InChIKey of (2-chloro-4-methoxyphenyl)-[12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl]methanol?
The InChIKey is LRLVLSXIZGZKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-20(10-27-2)9-24-15-8-23-19-16(17(15)25-20)13(7-22-19)18(26)12-5-4-11(28-3)6-14(12)21/h4-8,18,24-26H,9-10H2,1-3H3,(H,22,23).
What are the key properties of (2-chloro-4-methoxyphenyl)-[12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl]methanol?
(2-chloro-4-methoxyphenyl)-[12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl]methanol has a molecular weight of 402.88 g/mol, XLogP of 3.55, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methoxyphenyl)-[12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl]methanol is sourced from PubChem (CID 175902626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).