4-(5-methyl-2-pyridinyl)-23-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene

C30H18N2S — CID 164803222

IUPAC4-(5-methyl-2-pyridinyl)-23-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene
SMILESCc1ccc(-c2ccc3c(c2)c2cc4sc5ccccc5c4c4c5ccccc5n3c24)nc1
InChIInChI=1S/C30H18N2S/c1-17-10-12-23(31-16-17)18-11-13-25-21(14-18)22-15-27-28(20-7-3-5-9-26(20)33-27)29-19-6-2-4-8-24(19)32(25)30(22)29/h2-16H,1H3
InChIKeyWZHOWJBYXUGTNF-UHFFFAOYSA-N
MW438.56 g/mol
LogP8.58
Rot. Bonds1

About 4-(5-methyl-2-pyridinyl)-23-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene

4-(5-methyl-2-pyridinyl)-23-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene (PubChem CID 164803222) has the molecular formula C30H18N2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 4-(5-methyl-2-pyridinyl)-23-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene.

Molecular Properties

Compound Name4-(5-methyl-2-pyridinyl)-23-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene
PubChem CID164803222
Molecular FormulaC30H18N2S
Molecular Weight438.56 g/mol
Exact Mass438.12
IUPAC Name4-(5-methyl-2-pyridinyl)-23-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene
SMILESCc1ccc(-c2ccc3c(c2)c2cc4sc5ccccc5c4c4c5ccccc5n3c24)nc1
InChIInChI=1S/C30H18N2S/c1-17-10-12-23(31-16-17)18-11-13-25-21(14-18)22-15-27-28(20-7-3-5-9-26(20)33-27)29-19-6-2-4-8-24(19)32(25)30(22)29/h2-16H,1H3
InChIKeyWZHOWJBYXUGTNF-UHFFFAOYSA-N
XLogP8.58
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(5-methyl-2-pyridinyl)-23-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene with MolForge

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Related Compounds

4-pyridin-2-yl-23-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene
CID 164803100
22-[5-(trideuteriomethyl)-2-pyridinyl]-10-thia-1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15(26),16,18,20(25),21,23-dodecaene
CID 164803253
CID 164803221
CID 164803221
22-(5-methyl-2-pyridinyl)-4-thia-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2(14),3(11),5,7,9,12,15(26),16,18,20(25),21,23-dodecaene
CID 164803098
4-[5-(trideuteriomethyl)-2-pyridinyl]-23-oxa-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene
CID 164803327
19-(4-methyl-2-pyridinyl)-10-thia-15-azaheptacyclo[13.10.1.02,14.03,11.04,9.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6,8,12,16(21),17,19,22(26),23-dodecaene
CID 164803136
24-dibenzothiophen-3-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21(26),22,24-tetradecaene
CID 129092554
16-phenyl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
CID 129092566
16-naphthalen-1-yl-27-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
CID 129092559
10-dibenzothiophen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 135298403
8,23-bis(3,5-ditert-butyl-2,4,6-trideuteriophenyl)-35-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.029,34.016,39]nonatriaconta-1(37),2(19),3,6(11),7,9,12(39),13,15,17,21(26),22,24,27(38),28(36),29,31,33-octadecaene
CID 169289554
36-phenyl-25-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,33.024,32.026,31.034,38.016,39]nonatriaconta-1(38),2(19),3,6,8,10,12(39),13,15,17,21(33),22,24(32),26,28,30,34,36-octadecaene
CID 170285602

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-2-pyridinyl)-23-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene?
The IUPAC name of 4-(5-methyl-2-pyridinyl)-23-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene (CID 164803222) is 4-(5-methyl-2-pyridinyl)-23-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene.
What is the SMILES notation for 4-(5-methyl-2-pyridinyl)-23-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene?
The canonical SMILES for 4-(5-methyl-2-pyridinyl)-23-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene is Cc1ccc(-c2ccc3c(c2)c2cc4sc5ccccc5c4c4c5ccccc5n3c24)nc1.
What is the InChIKey of 4-(5-methyl-2-pyridinyl)-23-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene?
The InChIKey is WZHOWJBYXUGTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N2S/c1-17-10-12-23(31-16-17)18-11-13-25-21(14-18)22-15-27-28(20-7-3-5-9-26(20)33-27)29-19-6-2-4-8-24(19)32(25)30(22)29/h2-16H,1H3.
What are the key properties of 4-(5-methyl-2-pyridinyl)-23-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene?
4-(5-methyl-2-pyridinyl)-23-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene has a molecular weight of 438.56 g/mol, XLogP of 8.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-2-pyridinyl)-23-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene is sourced from PubChem (CID 164803222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).