(2S)-2-(methoxymethyl)pyrrolidine;13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaen-10-one

C29H34N4O4S — CID 160520870

IUPAC(2S)-2-(methoxymethyl)pyrrolidine;13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaen-10-one
SMILESCOC[C@@H]1CCCN1.COC[C@@H]1CCCN1C(=O)c1cc(-c2ccccc2)c(=O)n2ncc3ccsc3c12
InChIInChI=1S/C23H21N3O3S.C6H13NO/c1-29-14-17-8-5-10-25(17)22(27)19-12-18(15-6-3-2-4-7-15)23(28)26-20(19)21-16(13-24-26)9-11-30-21;1-8-5-6-3-2-4-7-6/h2-4,6-7,9,11-13,17H,5,8,10,14H2,1H3;6-7H,2-5H2,1H3/t17-;6-/m00/s1
InChIKeyQUGCTGLVKSTNBW-CEXKOXLQSA-N
MW534.68 g/mol
LogP4.21
Rot. Bonds6

About (2S)-2-(methoxymethyl)pyrrolidine;13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaen-10-one

(2S)-2-(methoxymethyl)pyrrolidine;13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaen-10-one (PubChem CID 160520870) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is (2S)-2-(methoxymethyl)pyrrolidine;13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaen-10-one.

Molecular Properties

Compound Name(2S)-2-(methoxymethyl)pyrrolidine;13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaen-10-one
PubChem CID160520870
Molecular FormulaC29H34N4O4S
Molecular Weight534.68 g/mol
Exact Mass534.23
IUPAC Name(2S)-2-(methoxymethyl)pyrrolidine;13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaen-10-one
SMILESCOC[C@@H]1CCCN1.COC[C@@H]1CCCN1C(=O)c1cc(-c2ccccc2)c(=O)n2ncc3ccsc3c12
InChIInChI=1S/C23H21N3O3S.C6H13NO/c1-29-14-17-8-5-10-25(17)22(27)19-12-18(15-6-3-2-4-7-15)23(28)26-20(19)21-16(13-24-26)9-11-30-21;1-8-5-6-3-2-4-7-6/h2-4,6-7,9,11-13,17H,5,8,10,14H2,1H3;6-7H,2-5H2,1H3/t17-;6-/m00/s1
InChIKeyQUGCTGLVKSTNBW-CEXKOXLQSA-N
XLogP4.21
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-(methoxymethyl)pyrrolidine;13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxymethyl)pyrrolidine;13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaen-10-one?
The IUPAC name of (2S)-2-(methoxymethyl)pyrrolidine;13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaen-10-one (CID 160520870) is (2S)-2-(methoxymethyl)pyrrolidine;13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaen-10-one.
What is the SMILES notation for (2S)-2-(methoxymethyl)pyrrolidine;13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaen-10-one?
The canonical SMILES for (2S)-2-(methoxymethyl)pyrrolidine;13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaen-10-one is COC[C@@H]1CCCN1.COC[C@@H]1CCCN1C(=O)c1cc(-c2ccccc2)c(=O)n2ncc3ccsc3c12.
What is the InChIKey of (2S)-2-(methoxymethyl)pyrrolidine;13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaen-10-one?
The InChIKey is QUGCTGLVKSTNBW-CEXKOXLQSA-N. The full InChI is InChI=1S/C23H21N3O3S.C6H13NO/c1-29-14-17-8-5-10-25(17)22(27)19-12-18(15-6-3-2-4-7-15)23(28)26-20(19)21-16(13-24-26)9-11-30-21;1-8-5-6-3-2-4-7-6/h2-4,6-7,9,11-13,17H,5,8,10,14H2,1H3;6-7H,2-5H2,1H3/t17-;6-/m00/s1.
What are the key properties of (2S)-2-(methoxymethyl)pyrrolidine;13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaen-10-one?
(2S)-2-(methoxymethyl)pyrrolidine;13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaen-10-one has a molecular weight of 534.68 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxymethyl)pyrrolidine;13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaen-10-one is sourced from PubChem (CID 160520870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).