(12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

C28H29ClN4O5 — CID 163217421

IUPAC(12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
SMILESCOCCN1C(=O)[C@](C)(COC)Nc2c1cnc1[nH]cc(C(O)c3ccc(Oc4ccccc4)cc3Cl)c21
InChIInChI=1S/C28H29ClN4O5/c1-28(16-37-3)27(35)33(11-12-36-2)22-15-31-26-23(24(22)32-28)20(14-30-26)25(34)19-10-9-18(13-21(19)29)38-17-7-5-4-6-8-17/h4-10,13-15,25,32,34H,11-12,16H2,1-3H3,(H,30,31)/t25?,28-/m0/s1
InChIKeyKZPRERCVYZYKHA-NMXAJACMSA-N
MW537.02 g/mol
LogP4.90
Rot. Bonds9

About (12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

(12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (PubChem CID 163217421) has the molecular formula C28H29ClN4O5 and a molecular weight of 537.02 g/mol. Its IUPAC name is (12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.

Molecular Properties

Compound Name(12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
PubChem CID163217421
Molecular FormulaC28H29ClN4O5
Molecular Weight537.02 g/mol
Exact Mass536.18
IUPAC Name(12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
SMILESCOCCN1C(=O)[C@](C)(COC)Nc2c1cnc1[nH]cc(C(O)c3ccc(Oc4ccccc4)cc3Cl)c21
InChIInChI=1S/C28H29ClN4O5/c1-28(16-37-3)27(35)33(11-12-36-2)22-15-31-26-23(24(22)32-28)20(14-30-26)25(34)19-10-9-18(13-21(19)29)38-17-7-5-4-6-8-17/h4-10,13-15,25,32,34H,11-12,16H2,1-3H3,(H,30,31)/t25?,28-/m0/s1
InChIKeyKZPRERCVYZYKHA-NMXAJACMSA-N
XLogP4.90
TPSA108.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.02
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The IUPAC name of (12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (CID 163217421) is (12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.
What is the SMILES notation for (12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The canonical SMILES for (12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is COCCN1C(=O)[C@](C)(COC)Nc2c1cnc1[nH]cc(C(O)c3ccc(Oc4ccccc4)cc3Cl)c21.
What is the InChIKey of (12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The InChIKey is KZPRERCVYZYKHA-NMXAJACMSA-N. The full InChI is InChI=1S/C28H29ClN4O5/c1-28(16-37-3)27(35)33(11-12-36-2)22-15-31-26-23(24(22)32-28)20(14-30-26)25(34)19-10-9-18(13-21(19)29)38-17-7-5-4-6-8-17/h4-10,13-15,25,32,34H,11-12,16H2,1-3H3,(H,30,31)/t25?,28-/m0/s1.
What are the key properties of (12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
(12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one has a molecular weight of 537.02 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is sourced from PubChem (CID 163217421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).