(4R)-4-cyano-4-methyl-N-[[2-[2-(oxan-4-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide

C30H28N6O3 — CID 168723718

IUPAC(4R)-4-cyano-4-methyl-N-[[2-[2-(oxan-4-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
SMILESC[C@@]1(C#N)COCc2ccc(C(=O)NCc3cc4nc(-c5ccnc(C6CCOCC6)n5)ccc4cn3)cc21
InChIInChI=1S/C30H28N6O3/c1-30(17-31)18-39-16-22-3-2-20(12-24(22)30)29(37)34-15-23-13-27-21(14-33-23)4-5-25(35-27)26-6-9-32-28(36-26)19-7-10-38-11-8-19/h2-6,9,12-14,19H,7-8,10-11,15-16,18H2,1H3,(H,34,37)/t30-/m1/s1
InChIKeyFGYHXACPEIRLHT-SSEXGKCCSA-N
MW520.59 g/mol
LogP4.22
Rot. Bonds5

About (4R)-4-cyano-4-methyl-N-[[2-[2-(oxan-4-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide

(4R)-4-cyano-4-methyl-N-[[2-[2-(oxan-4-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide (PubChem CID 168723718) has the molecular formula C30H28N6O3 and a molecular weight of 520.59 g/mol. Its IUPAC name is (4R)-4-cyano-4-methyl-N-[[2-[2-(oxan-4-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(4R)-4-cyano-4-methyl-N-[[2-[2-(oxan-4-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
PubChem CID168723718
Molecular FormulaC30H28N6O3
Molecular Weight520.59 g/mol
Exact Mass520.22
IUPAC Name(4R)-4-cyano-4-methyl-N-[[2-[2-(oxan-4-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
SMILESC[C@@]1(C#N)COCc2ccc(C(=O)NCc3cc4nc(-c5ccnc(C6CCOCC6)n5)ccc4cn3)cc21
InChIInChI=1S/C30H28N6O3/c1-30(17-31)18-39-16-22-3-2-20(12-24(22)30)29(37)34-15-23-13-27-21(14-33-23)4-5-25(35-27)26-6-9-32-28(36-26)19-7-10-38-11-8-19/h2-6,9,12-14,19H,7-8,10-11,15-16,18H2,1H3,(H,34,37)/t30-/m1/s1
InChIKeyFGYHXACPEIRLHT-SSEXGKCCSA-N
XLogP4.22
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R)-4-cyano-4-methyl-N-[[2-[2-(oxan-4-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide with MolForge

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Related Compounds

(4R)-4-cyano-4-methyl-N-[[2-(2-morpholin-4-ylpyrimidin-4-yl)-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 168723485
(4R)-4-cyano-4-methyl-N-[[2-(6-morpholin-4-yl-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 168723825
(4R)-4-cyano-N-[[2-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723733
(4R)-4-cyano-4-methyl-N-[(2-piperidin-1-yl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide
CID 156819106
(4R)-4-cyano-N-[[2-(4-methoxy-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723457
(4R)-4-cyano-4-methyl-N-[[2-(1-methylindazol-6-yl)-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 156819482
(4R)-4-cyano-4-methyl-N-[[2-(1-propan-2-ylindol-4-yl)-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 168723753
4-cyano-N-[[2-(7-fluoro-1,2-dimethylindol-4-yl)-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 166682165
N-[[2-(3-bromo-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 166682247
(4R)-4-cyano-N-[[2-[1-(2,2-difluoroethyl)indol-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723643
(4R)-4-cyano-N-[[2-[3-(difluoromethoxy)-1-(oxetan-3-yl)pyrazol-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723467
N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridin-6-yl]methyl]-4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 166682193

Frequently Asked Questions

What is the IUPAC name of (4R)-4-cyano-4-methyl-N-[[2-[2-(oxan-4-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide?
The IUPAC name of (4R)-4-cyano-4-methyl-N-[[2-[2-(oxan-4-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide (CID 168723718) is (4R)-4-cyano-4-methyl-N-[[2-[2-(oxan-4-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (4R)-4-cyano-4-methyl-N-[[2-[2-(oxan-4-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide?
The canonical SMILES for (4R)-4-cyano-4-methyl-N-[[2-[2-(oxan-4-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide is C[C@@]1(C#N)COCc2ccc(C(=O)NCc3cc4nc(-c5ccnc(C6CCOCC6)n5)ccc4cn3)cc21.
What is the InChIKey of (4R)-4-cyano-4-methyl-N-[[2-[2-(oxan-4-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide?
The InChIKey is FGYHXACPEIRLHT-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H28N6O3/c1-30(17-31)18-39-16-22-3-2-20(12-24(22)30)29(37)34-15-23-13-27-21(14-33-23)4-5-25(35-27)26-6-9-32-28(36-26)19-7-10-38-11-8-19/h2-6,9,12-14,19H,7-8,10-11,15-16,18H2,1H3,(H,34,37)/t30-/m1/s1.
What are the key properties of (4R)-4-cyano-4-methyl-N-[[2-[2-(oxan-4-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide?
(4R)-4-cyano-4-methyl-N-[[2-[2-(oxan-4-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide has a molecular weight of 520.59 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-cyano-4-methyl-N-[[2-[2-(oxan-4-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 168723718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).