(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

C22H26N6O6 — CID 121352076

IUPAC(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
SMILESCc1nc(C(=O)O)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1cc(OCC2COC(C)(C)O2)ccn1
InChIInChI=1S/C22H26N6O6/c1-12-17-19(26-18(24-12)20(29)30)28(13-5-7-27(17)9-13)21(31)25-16-8-14(4-6-23-16)32-10-15-11-33-22(2,3)34-15/h4,6,8,13,15H,5,7,9-11H2,1-3H3,(H,29,30)(H,23,25,31)/t13-,15?/m0/s1
InChIKeyAFKYYJJEQHCFGD-CFMCSPIPSA-N
MW470.49 g/mol
LogP2.04
Rot. Bonds5

About (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

(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 (PubChem CID 121352076) has the molecular formula C22H26N6O6 and a molecular weight of 470.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID121352076
Molecular FormulaC22H26N6O6
Molecular Weight470.49 g/mol
Exact Mass470.19
IUPAC Name(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
SMILESCc1nc(C(=O)O)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1cc(OCC2COC(C)(C)O2)ccn1
InChIInChI=1S/C22H26N6O6/c1-12-17-19(26-18(24-12)20(29)30)28(13-5-7-27(17)9-13)21(31)25-16-8-14(4-6-23-16)32-10-15-11-33-22(2,3)34-15/h4,6,8,13,15H,5,7,9-11H2,1-3H3,(H,29,30)(H,23,25,31)/t13-,15?/m0/s1
InChIKeyAFKYYJJEQHCFGD-CFMCSPIPSA-N
XLogP2.04
TPSA139.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 159988002
(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-4-methyl-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 159386800
(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
8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-8-N,3-dimethyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide
CID 162597954
(9S)-8-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
CID 121351761
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
(9S)-5-N-(cyclopropylmethyl)-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-diene-5,8-dicarboxamide
CID 121352735
(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
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
(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
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-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
CID 121352337

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(C(=O)O)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1cc(OCC2COC(C)(C)O2)ccn1.
What is the InChIKey of (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?
The InChIKey is AFKYYJJEQHCFGD-CFMCSPIPSA-N. The full InChI is InChI=1S/C22H26N6O6/c1-12-17-19(26-18(24-12)20(29)30)28(13-5-7-27(17)9-13)21(31)25-16-8-14(4-6-23-16)32-10-15-11-33-22(2,3)34-15/h4,6,8,13,15H,5,7,9-11H2,1-3H3,(H,29,30)(H,23,25,31)/t13-,15?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 470.49 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 121352076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).