(6S)-12-[[5,5-dimethyl-8-(4-methyl-1,2,4-triazol-3-yl)chromeno[4,3-c]pyridin-3-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one

C28H26N6O3 — CID 160938862

IUPAC(6S)-12-[[5,5-dimethyl-8-(4-methyl-1,2,4-triazol-3-yl)chromeno[4,3-c]pyridin-3-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
SMILESCn1cnnc1-c1ccc2c(c1)OC(C)(C)c1cc(Cc3cnc4c(c3)N3C(=O)CC[C@H]3CO4)ncc1-2
InChIInChI=1S/C28H26N6O3/c1-28(2)22-11-18(8-16-9-23-27(30-12-16)36-14-19-5-7-25(35)34(19)23)29-13-21(22)20-6-4-17(10-24(20)37-28)26-32-31-15-33(26)3/h4,6,9-13,15,19H,5,7-8,14H2,1-3H3/t19-/m0/s1
InChIKeySUFVCATZVHVESS-IBGZPJMESA-N
MW494.56 g/mol
LogP4.05
Rot. Bonds3

About (6S)-12-[[5,5-dimethyl-8-(4-methyl-1,2,4-triazol-3-yl)chromeno[4,3-c]pyridin-3-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one

(6S)-12-[[5,5-dimethyl-8-(4-methyl-1,2,4-triazol-3-yl)chromeno[4,3-c]pyridin-3-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one (PubChem CID 160938862) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is (6S)-12-[[5,5-dimethyl-8-(4-methyl-1,2,4-triazol-3-yl)chromeno[4,3-c]pyridin-3-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one.

Molecular Properties

Compound Name(6S)-12-[[5,5-dimethyl-8-(4-methyl-1,2,4-triazol-3-yl)chromeno[4,3-c]pyridin-3-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
PubChem CID160938862
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name(6S)-12-[[5,5-dimethyl-8-(4-methyl-1,2,4-triazol-3-yl)chromeno[4,3-c]pyridin-3-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
SMILESCn1cnnc1-c1ccc2c(c1)OC(C)(C)c1cc(Cc3cnc4c(c3)N3C(=O)CC[C@H]3CO4)ncc1-2
InChIInChI=1S/C28H26N6O3/c1-28(2)22-11-18(8-16-9-23-27(30-12-16)36-14-19-5-7-25(35)34(19)23)29-13-21(22)20-6-4-17(10-24(20)37-28)26-32-31-15-33(26)3/h4,6,9-13,15,19H,5,7-8,14H2,1-3H3/t19-/m0/s1
InChIKeySUFVCATZVHVESS-IBGZPJMESA-N
XLogP4.05
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (6S)-12-[[5,5-dimethyl-8-(4-methyl-1,2,4-triazol-3-yl)chromeno[4,3-c]pyridin-3-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-12-[[5,5-dimethyl-8-(4-methyl-1,2,4-triazol-3-yl)chromeno[4,3-c]pyridin-3-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?
The IUPAC name of (6S)-12-[[5,5-dimethyl-8-(4-methyl-1,2,4-triazol-3-yl)chromeno[4,3-c]pyridin-3-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one (CID 160938862) is (6S)-12-[[5,5-dimethyl-8-(4-methyl-1,2,4-triazol-3-yl)chromeno[4,3-c]pyridin-3-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one.
What is the SMILES notation for (6S)-12-[[5,5-dimethyl-8-(4-methyl-1,2,4-triazol-3-yl)chromeno[4,3-c]pyridin-3-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?
The canonical SMILES for (6S)-12-[[5,5-dimethyl-8-(4-methyl-1,2,4-triazol-3-yl)chromeno[4,3-c]pyridin-3-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one is Cn1cnnc1-c1ccc2c(c1)OC(C)(C)c1cc(Cc3cnc4c(c3)N3C(=O)CC[C@H]3CO4)ncc1-2.
What is the InChIKey of (6S)-12-[[5,5-dimethyl-8-(4-methyl-1,2,4-triazol-3-yl)chromeno[4,3-c]pyridin-3-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?
The InChIKey is SUFVCATZVHVESS-IBGZPJMESA-N. The full InChI is InChI=1S/C28H26N6O3/c1-28(2)22-11-18(8-16-9-23-27(30-12-16)36-14-19-5-7-25(35)34(19)23)29-13-21(22)20-6-4-17(10-24(20)37-28)26-32-31-15-33(26)3/h4,6,9-13,15,19H,5,7-8,14H2,1-3H3/t19-/m0/s1.
What are the key properties of (6S)-12-[[5,5-dimethyl-8-(4-methyl-1,2,4-triazol-3-yl)chromeno[4,3-c]pyridin-3-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?
(6S)-12-[[5,5-dimethyl-8-(4-methyl-1,2,4-triazol-3-yl)chromeno[4,3-c]pyridin-3-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one has a molecular weight of 494.56 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-12-[[5,5-dimethyl-8-(4-methyl-1,2,4-triazol-3-yl)chromeno[4,3-c]pyridin-3-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one is sourced from PubChem (CID 160938862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).