[(13R)-13-tert-butyl-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone

C22H31N6OS+ — CID 2033841

IUPAC[(13R)-13-tert-butyl-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESCc1nc2sc3c(c2c2nc(C(=O)N4CC[NH+](C)CC4)nn12)CC[C@@H](C(C)(C)C)C3
InChIInChI=1S/C22H30N6OS/c1-13-23-20-17(15-7-6-14(22(2,3)4)12-16(15)30-20)19-24-18(25-28(13)19)21(29)27-10-8-26(5)9-11-27/h14H,6-12H2,1-5H3/p+1/t14-/m1/s1
InChIKeyYZPIRILICKZWJK-CQSZACIVSA-O
MW427.60 g/mol
LogP1.77
Rot. Bonds1

About [(13R)-13-tert-butyl-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone

[(13R)-13-tert-butyl-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone (PubChem CID 2033841) has the molecular formula C22H31N6OS+ and a molecular weight of 427.60 g/mol. Its IUPAC name is [(13R)-13-tert-butyl-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name[(13R)-13-tert-butyl-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
PubChem CID2033841
Molecular FormulaC22H31N6OS+
Molecular Weight427.60 g/mol
Exact Mass427.23
IUPAC Name[(13R)-13-tert-butyl-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESCc1nc2sc3c(c2c2nc(C(=O)N4CC[NH+](C)CC4)nn12)CC[C@@H](C(C)(C)C)C3
InChIInChI=1S/C22H30N6OS/c1-13-23-20-17(15-7-6-14(22(2,3)4)12-16(15)30-20)19-24-18(25-28(13)19)21(29)27-10-8-26(5)9-11-27/h14H,6-12H2,1-5H3/p+1/t14-/m1/s1
InChIKeyYZPIRILICKZWJK-CQSZACIVSA-O
XLogP1.77
TPSA67.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(13R)-13-tert-butyl-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

[(13S)-13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 2038463
(13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-(4-ethylpiperazin-1-yl)methanone
CID 4895975
(13R)-4,7,13-trimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2038015
13-tert-butyl-N,N-bis(2-hydroxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4973233
(7,15-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-(4-ethylpiperazin-1-yl)methanone
CID 4886929
(13S)-13-tert-butyl-N-(2-morpholin-4-ylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 2028040
13-tert-butyl-N,N-bis(2-methoxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4898747
2-[[(7S)-7-tert-butyl-4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 7770921
7-tert-butyl-2-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 50763565
[4-[(7S)-7-tert-butyl-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 1466552
1-(azepan-1-yl)-2-[(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 3200241
(7R)-7-tert-butyl-2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1456488

Frequently Asked Questions

What is the IUPAC name of [(13R)-13-tert-butyl-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of [(13R)-13-tert-butyl-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone (CID 2033841) is [(13R)-13-tert-butyl-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for [(13R)-13-tert-butyl-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for [(13R)-13-tert-butyl-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone is Cc1nc2sc3c(c2c2nc(C(=O)N4CC[NH+](C)CC4)nn12)CC[C@@H](C(C)(C)C)C3.
What is the InChIKey of [(13R)-13-tert-butyl-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The InChIKey is YZPIRILICKZWJK-CQSZACIVSA-O. The full InChI is InChI=1S/C22H30N6OS/c1-13-23-20-17(15-7-6-14(22(2,3)4)12-16(15)30-20)19-24-18(25-28(13)19)21(29)27-10-8-26(5)9-11-27/h14H,6-12H2,1-5H3/p+1/t14-/m1/s1.
What are the key properties of [(13R)-13-tert-butyl-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
[(13R)-13-tert-butyl-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone has a molecular weight of 427.60 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(13R)-13-tert-butyl-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 2033841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).