(9S)-8-[[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-4-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

C21H24N6O6 — CID 121352688

IUPAC(9S)-8-[[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-4-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
SMILESCC1(C)OCC(COc2cc(NC(=O)N3c4nc(C(=O)O)ccc4N4CC[C@H]3C4)ncn2)O1
InChIInChI=1S/C21H24N6O6/c1-21(2)32-10-13(33-21)9-31-17-7-16(22-11-23-17)25-20(30)27-12-5-6-26(8-12)15-4-3-14(19(28)29)24-18(15)27/h3-4,7,11-13H,5-6,8-10H2,1-2H3,(H,28,29)(H,22,23,25,30)/t12-,13?/m0/s1
InChIKeyGRRWAMGDXFZOAL-UEWDXFNNSA-N
MW456.46 g/mol
LogP1.73
Rot. Bonds5

About (9S)-8-[[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-4-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

(9S)-8-[[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-4-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (PubChem CID 121352688) has the molecular formula C21H24N6O6 and a molecular weight of 456.46 g/mol. Its IUPAC name is (9S)-8-[[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-4-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid.

Molecular Properties

Compound Name(9S)-8-[[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-4-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
PubChem CID121352688
Molecular FormulaC21H24N6O6
Molecular Weight456.46 g/mol
Exact Mass456.18
IUPAC Name(9S)-8-[[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-4-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
SMILESCC1(C)OCC(COc2cc(NC(=O)N3c4nc(C(=O)O)ccc4N4CC[C@H]3C4)ncn2)O1
InChIInChI=1S/C21H24N6O6/c1-21(2)32-10-13(33-21)9-31-17-7-16(22-11-23-17)25-20(30)27-12-5-6-26(8-12)15-4-3-14(19(28)29)24-18(15)27/h3-4,7,11-13H,5-6,8-10H2,1-2H3,(H,28,29)(H,22,23,25,30)/t12-,13?/m0/s1
InChIKeyGRRWAMGDXFZOAL-UEWDXFNNSA-N
XLogP1.73
TPSA139.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (9S)-8-[[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-4-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid with MolForge

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Related Compounds

N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121350440
methyl (9S)-8-[[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
CID 121351725
(9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121352252
5-N-(2-amino-3,3,3-trifluoropropyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 140824744
8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 140824829
methyl (9S)-8-[[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
CID 121351635
(9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-(pyridin-3-ylmethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121352522
(9S)-8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121352419
(9S)-8-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
CID 137479352
(9S)-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121350699
(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 157255770
(9S)-8-[[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]carbamoyl]-3-methyl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid
CID 121352076

Frequently Asked Questions

What is the IUPAC name of (9S)-8-[[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-4-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
The IUPAC name of (9S)-8-[[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-4-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (CID 121352688) is (9S)-8-[[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-4-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid.
What is the SMILES notation for (9S)-8-[[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-4-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
The canonical SMILES for (9S)-8-[[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-4-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is CC1(C)OCC(COc2cc(NC(=O)N3c4nc(C(=O)O)ccc4N4CC[C@H]3C4)ncn2)O1.
What is the InChIKey of (9S)-8-[[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-4-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
The InChIKey is GRRWAMGDXFZOAL-UEWDXFNNSA-N. The full InChI is InChI=1S/C21H24N6O6/c1-21(2)32-10-13(33-21)9-31-17-7-16(22-11-23-17)25-20(30)27-12-5-6-26(8-12)15-4-3-14(19(28)29)24-18(15)27/h3-4,7,11-13H,5-6,8-10H2,1-2H3,(H,28,29)(H,22,23,25,30)/t12-,13?/m0/s1.
What are the key properties of (9S)-8-[[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-4-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
(9S)-8-[[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-4-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid has a molecular weight of 456.46 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-[[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-4-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is sourced from PubChem (CID 121352688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).