(1S,9S)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,3-dihydropyridin-2-yl]-1,11,11-trimethyl-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine

C28H41N9O2S — CID 174333454

IUPAC(1S,9S)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,3-dihydropyridin-2-yl]-1,11,11-trimethyl-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
SMILESCN1CCC(n2cc(Nc3ncc4c(n3)N(C3CC=CC(N=S(C)(C)=O)=N3)[C@H]3CC(C)(C)OC[C@@]43C)cn2)CC1
InChIInChI=1S/C28H41N9O2S/c1-27(2)14-22-28(3,18-39-27)21-16-29-26(31-19-15-30-36(17-19)20-10-12-35(4)13-11-20)33-25(21)37(22)24-9-7-8-23(32-24)34-40(5,6)38/h7-8,15-17,20,22,24H,9-14,18H2,1-6H3,(H,29,31,33)/t22-,24?,28-/m0/s1
InChIKeyPPIBCKXSDGMDMR-BTTDHBKYSA-N
MW567.76 g/mol
LogP3.74
Rot. Bonds4

About (1S,9S)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,3-dihydropyridin-2-yl]-1,11,11-trimethyl-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine

(1S,9S)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,3-dihydropyridin-2-yl]-1,11,11-trimethyl-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine (PubChem CID 174333454) has the molecular formula C28H41N9O2S and a molecular weight of 567.76 g/mol. Its IUPAC name is (1S,9S)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,3-dihydropyridin-2-yl]-1,11,11-trimethyl-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine.

Molecular Properties

Compound Name(1S,9S)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,3-dihydropyridin-2-yl]-1,11,11-trimethyl-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
PubChem CID174333454
Molecular FormulaC28H41N9O2S
Molecular Weight567.76 g/mol
Exact Mass567.31
IUPAC Name(1S,9S)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,3-dihydropyridin-2-yl]-1,11,11-trimethyl-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
SMILESCN1CCC(n2cc(Nc3ncc4c(n3)N(C3CC=CC(N=S(C)(C)=O)=N3)[C@H]3CC(C)(C)OC[C@@]43C)cn2)CC1
InChIInChI=1S/C28H41N9O2S/c1-27(2)14-22-28(3,18-39-27)21-16-29-26(31-19-15-30-36(17-19)20-10-12-35(4)13-11-20)33-25(21)37(22)24-9-7-8-23(32-24)34-40(5,6)38/h7-8,15-17,20,22,24H,9-14,18H2,1-6H3,(H,29,31,33)/t22-,24?,28-/m0/s1
InChIKeyPPIBCKXSDGMDMR-BTTDHBKYSA-N
XLogP3.74
TPSA113.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.76
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (1S,9S)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,3-dihydropyridin-2-yl]-1,11,11-trimethyl-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,3-dihydropyridin-2-yl]-1,11,11-trimethyl-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?
The IUPAC name of (1S,9S)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,3-dihydropyridin-2-yl]-1,11,11-trimethyl-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine (CID 174333454) is (1S,9S)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,3-dihydropyridin-2-yl]-1,11,11-trimethyl-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine.
What is the SMILES notation for (1S,9S)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,3-dihydropyridin-2-yl]-1,11,11-trimethyl-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?
The canonical SMILES for (1S,9S)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,3-dihydropyridin-2-yl]-1,11,11-trimethyl-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine is CN1CCC(n2cc(Nc3ncc4c(n3)N(C3CC=CC(N=S(C)(C)=O)=N3)[C@H]3CC(C)(C)OC[C@@]43C)cn2)CC1.
What is the InChIKey of (1S,9S)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,3-dihydropyridin-2-yl]-1,11,11-trimethyl-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?
The InChIKey is PPIBCKXSDGMDMR-BTTDHBKYSA-N. The full InChI is InChI=1S/C28H41N9O2S/c1-27(2)14-22-28(3,18-39-27)21-16-29-26(31-19-15-30-36(17-19)20-10-12-35(4)13-11-20)33-25(21)37(22)24-9-7-8-23(32-24)34-40(5,6)38/h7-8,15-17,20,22,24H,9-14,18H2,1-6H3,(H,29,31,33)/t22-,24?,28-/m0/s1.
What are the key properties of (1S,9S)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,3-dihydropyridin-2-yl]-1,11,11-trimethyl-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?
(1S,9S)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,3-dihydropyridin-2-yl]-1,11,11-trimethyl-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine has a molecular weight of 567.76 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,3-dihydropyridin-2-yl]-1,11,11-trimethyl-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine is sourced from PubChem (CID 174333454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).