(1R,12S)-15-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene

C19H22N6S — CID 51594101

IUPAC(1R,12S)-15-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
SMILESCCSc1ncc(CN2[C@H]3CC[C@@H]2c2cnc4cc(C)nn4c2C3)cn1
InChIInChI=1S/C19H22N6S/c1-3-26-19-21-8-13(9-22-19)11-24-14-4-5-16(24)15-10-20-18-6-12(2)23-25(18)17(15)7-14/h6,8-10,14,16H,3-5,7,11H2,1-2H3/t14-,16+/m0/s1
InChIKeyDBIMBXAGXGNTSQ-GOEBONIOSA-N
MW366.49 g/mol
LogP3.20
Rot. Bonds4

About (1R,12S)-15-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene

(1R,12S)-15-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene (PubChem CID 51594101) has the molecular formula C19H22N6S and a molecular weight of 366.49 g/mol. Its IUPAC name is (1R,12S)-15-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene.

Molecular Properties

Compound Name(1R,12S)-15-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
PubChem CID51594101
Molecular FormulaC19H22N6S
Molecular Weight366.49 g/mol
Exact Mass366.16
IUPAC Name(1R,12S)-15-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
SMILESCCSc1ncc(CN2[C@H]3CC[C@@H]2c2cnc4cc(C)nn4c2C3)cn1
InChIInChI=1S/C19H22N6S/c1-3-26-19-21-8-13(9-22-19)11-24-14-4-5-16(24)15-10-20-18-6-12(2)23-25(18)17(15)7-14/h6,8-10,14,16H,3-5,7,11H2,1-2H3/t14-,16+/m0/s1
InChIKeyDBIMBXAGXGNTSQ-GOEBONIOSA-N
XLogP3.20
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,12S)-15-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene with MolForge

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Related Compounds

15-benzyl-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 46960262
(1S,12S)-15-(furan-3-ylmethyl)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 98077871
(1R,12R)-7-methyl-15-[(5-methylfuran-2-yl)methyl]-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 98062283
2-methoxy-5-[(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)methyl]phenol
CID 110215008
2-methoxy-5-[[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol
CID 95799000
(1S,12S)-7-methyl-15-[(2-methylpyrazol-3-yl)methyl]-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 98062329
15-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 110215264
2-[N-methyl-4-[[(1R,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]anilino]ethanol
CID 95799029
15-[(2,3-dimethoxyphenyl)methyl]-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 46953149
5-methoxy-2-[[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol
CID 98062301
15-(furan-3-ylmethyl)-7-(3-methylphenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 110215048
1-[5-[[(1R,12R)-7-tert-butyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]-2-methoxyphenyl]-N,N-dimethylmethanamine
CID 98131821

Frequently Asked Questions

What is the IUPAC name of (1R,12S)-15-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene?
The IUPAC name of (1R,12S)-15-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene (CID 51594101) is (1R,12S)-15-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene.
What is the SMILES notation for (1R,12S)-15-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene?
The canonical SMILES for (1R,12S)-15-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene is CCSc1ncc(CN2[C@H]3CC[C@@H]2c2cnc4cc(C)nn4c2C3)cn1.
What is the InChIKey of (1R,12S)-15-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene?
The InChIKey is DBIMBXAGXGNTSQ-GOEBONIOSA-N. The full InChI is InChI=1S/C19H22N6S/c1-3-26-19-21-8-13(9-22-19)11-24-14-4-5-16(24)15-10-20-18-6-12(2)23-25(18)17(15)7-14/h6,8-10,14,16H,3-5,7,11H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (1R,12S)-15-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene?
(1R,12S)-15-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene has a molecular weight of 366.49 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-15-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene is sourced from PubChem (CID 51594101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).