(13R)-13-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one

C18H21N5O2S — CID 92584362

IUPAC(13R)-13-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one
SMILESC[C@@H]1CCc2c(sc3ncn4c(=O)n(CC(=O)N5CCCC5)nc4c23)C1
InChIInChI=1S/C18H21N5O2S/c1-11-4-5-12-13(8-11)26-17-15(12)16-20-23(18(25)22(16)10-19-17)9-14(24)21-6-2-3-7-21/h10-11H,2-9H2,1H3/t11-/m1/s1
InChIKeyLAHAYKLGMAJKFT-LLVKDONJSA-N
MW371.47 g/mol
LogP1.85
Rot. Bonds2

About (13R)-13-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one

(13R)-13-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one (PubChem CID 92584362) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is (13R)-13-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one.

Molecular Properties

Compound Name(13R)-13-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one
PubChem CID92584362
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name(13R)-13-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one
SMILESC[C@@H]1CCc2c(sc3ncn4c(=O)n(CC(=O)N5CCCC5)nc4c23)C1
InChIInChI=1S/C18H21N5O2S/c1-11-4-5-12-13(8-11)26-17-15(12)16-20-23(18(25)22(16)10-19-17)9-14(24)21-6-2-3-7-21/h10-11H,2-9H2,1H3/t11-/m1/s1
InChIKeyLAHAYKLGMAJKFT-LLVKDONJSA-N
XLogP1.85
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (13R)-13-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one with MolForge

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Related Compounds

4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one
CID 16671041
2-[(13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 3186882
N-(2,3-dimethylphenyl)-2-[(13R)-13-methyl-5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl]acetamide
CID 95058981
N-(3,4-dimethylphenyl)-2-[(13S)-13-methyl-5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl]acetamide
CID 95071878
12-ethyl-11-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
CID 46950468
(7R)-7-methyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7875758
N-(2-ethoxyphenyl)-2-[(13S)-13-methyl-5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl]acetamide
CID 95071916
1-[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]piperidine-4-carboxamide
CID 46641538
N-(2-methoxy-5-methylphenyl)-2-[(13R)-13-methyl-5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl]acetamide
CID 95071869
ethyl 4-[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]piperazine-1-carboxylate
CID 46642324
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(13-methyl-5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl)acetamide
CID 53074292
N-[(2,3-dimethoxyphenyl)methyl]-2-[(13R)-13-methyl-5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl]acetamide
CID 95071905

Frequently Asked Questions

What is the IUPAC name of (13R)-13-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one?
The IUPAC name of (13R)-13-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one (CID 92584362) is (13R)-13-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one.
What is the SMILES notation for (13R)-13-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one?
The canonical SMILES for (13R)-13-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one is C[C@@H]1CCc2c(sc3ncn4c(=O)n(CC(=O)N5CCCC5)nc4c23)C1.
What is the InChIKey of (13R)-13-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one?
The InChIKey is LAHAYKLGMAJKFT-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-11-4-5-12-13(8-11)26-17-15(12)16-20-23(18(25)22(16)10-19-17)9-14(24)21-6-2-3-7-21/h10-11H,2-9H2,1H3/t11-/m1/s1.
What are the key properties of (13R)-13-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one?
(13R)-13-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one has a molecular weight of 371.47 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-13-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one is sourced from PubChem (CID 92584362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).