N-[(9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]pyridine-2-carboxamide;molecular hydrogen

C25H31N7O3S — CID 171624860

IUPACN-[(9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]pyridine-2-carboxamide;molecular hydrogen
SMILESCC1(C)C[C@H]2N(c3cccc(N=S(C)(C)=O)n3)c3nc(NC(=O)c4ccccn4)ncc3C2(C)CO1.[H][H]
InChIInChI=1S/C25H29N7O3S.H2/c1-24(2)13-18-25(3,15-35-24)16-14-27-23(30-22(33)17-9-6-7-12-26-17)29-21(16)32(18)20-11-8-10-19(28-20)31-36(4,5)34;/h6-12,14,18H,13,15H2,1-5H3,(H,27,29,30,33);1H/t18-,25?;/m1./s1
InChIKeyVJOZYJDOKYOYDR-YXEIYXCVSA-N
MW509.64 g/mol
LogP4.10
Rot. Bonds4

About N-[(9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]pyridine-2-carboxamide;molecular hydrogen

N-[(9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]pyridine-2-carboxamide;molecular hydrogen (PubChem CID 171624860) has the molecular formula C25H31N7O3S and a molecular weight of 509.64 g/mol. Its IUPAC name is N-[(9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]pyridine-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[(9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]pyridine-2-carboxamide;molecular hydrogen
PubChem CID171624860
Molecular FormulaC25H31N7O3S
Molecular Weight509.64 g/mol
Exact Mass509.22
IUPAC NameN-[(9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]pyridine-2-carboxamide;molecular hydrogen
SMILESCC1(C)C[C@H]2N(c3cccc(N=S(C)(C)=O)n3)c3nc(NC(=O)c4ccccn4)ncc3C2(C)CO1.[H][H]
InChIInChI=1S/C25H29N7O3S.H2/c1-24(2)13-18-25(3,15-35-24)16-14-27-23(30-22(33)17-9-6-7-12-26-17)29-21(16)32(18)20-11-8-10-19(28-20)31-36(4,5)34;/h6-12,14,18H,13,15H2,1-5H3,(H,27,29,30,33);1H/t18-,25?;/m1./s1
InChIKeyVJOZYJDOKYOYDR-YXEIYXCVSA-N
XLogP4.10
TPSA122.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.64
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]pyridine-2-carboxamide;molecular hydrogen with MolForge

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Related Compounds

(1R,9R)-1,11,11-trimethyl-8-[6-[1-(methylamino)cyclopropyl]-2-pyridinyl]-N-[(2E,4Z)-6-morpholin-4-ylhepta-2,4,6-trien-3-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
CID 174332489
(4S)-4-methyl-3-[6-[(1R,9R)-1,11,11-trimethyl-5-[(1-methyl-2-oxo-4-pyridinyl)amino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 171624613
1-methyl-6-[[(1R,9R)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-3H-azepin-2-one
CID 174332002
N-methylsulfonylpyridine-2-carboxamide
CID 14952705
N-(1-methylcyclobutyl)pyridine-2-carboxamide
CID 175814951
N-[4-(methylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide
CID 146154862
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyridine-2-carboxamide
CID 26187503
N-(5-fluoro-2-morpholin-4-yl-3-pyridinyl)pyridine-2-carboxamide
CID 164677875
N-[2-(pyridine-2-carbonylamino)phenyl]pyridine-2-carboxamide;ruthenium(2+);dichloride
CID 46845295
N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyridine-2-carboxamide
CID 6927601
N-(4-hydroxy-5,5-dimethyl-1-sulfanylpiperidin-3-yl)pyridine-2-carboxamide
CID 91144202
N-(2-methyl-1,3-dioxoisoindol-4-yl)pyridine-2-carboxamide
CID 110745316

Frequently Asked Questions

What is the IUPAC name of N-[(9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]pyridine-2-carboxamide;molecular hydrogen?
The IUPAC name of N-[(9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]pyridine-2-carboxamide;molecular hydrogen (CID 171624860) is N-[(9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]pyridine-2-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[(9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]pyridine-2-carboxamide;molecular hydrogen?
The canonical SMILES for N-[(9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]pyridine-2-carboxamide;molecular hydrogen is CC1(C)C[C@H]2N(c3cccc(N=S(C)(C)=O)n3)c3nc(NC(=O)c4ccccn4)ncc3C2(C)CO1.[H][H].
What is the InChIKey of N-[(9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]pyridine-2-carboxamide;molecular hydrogen?
The InChIKey is VJOZYJDOKYOYDR-YXEIYXCVSA-N. The full InChI is InChI=1S/C25H29N7O3S.H2/c1-24(2)13-18-25(3,15-35-24)16-14-27-23(30-22(33)17-9-6-7-12-26-17)29-21(16)32(18)20-11-8-10-19(28-20)31-36(4,5)34;/h6-12,14,18H,13,15H2,1-5H3,(H,27,29,30,33);1H/t18-,25?;/m1./s1.
What are the key properties of N-[(9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]pyridine-2-carboxamide;molecular hydrogen?
N-[(9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]pyridine-2-carboxamide;molecular hydrogen has a molecular weight of 509.64 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]pyridine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 171624860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).