(1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C24H25ClN4O5 — CID 139488394

IUPAC(1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H]2c3ccc(Cl)cc3CCN2C(=O)O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C24H25ClN4O5/c1-12-15-7-9-29(21(15)27-11-26-12)22-20-19(33-24(2,3)34-20)18(32-22)17-16-5-4-14(25)10-13(16)6-8-28(17)23(30)31/h4-5,7,9-11,17-20,22H,6,8H2,1-3H3,(H,30,31)/t17-,18-,19-,20-,22-/m1/s1
InChIKeyJYFMMTGTAHVYJO-CDVBAKLBSA-N
MW484.94 g/mol
LogP4.09
Rot. Bonds2

About (1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

(1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 139488394) has the molecular formula C24H25ClN4O5 and a molecular weight of 484.94 g/mol. Its IUPAC name is (1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID139488394
Molecular FormulaC24H25ClN4O5
Molecular Weight484.94 g/mol
Exact Mass484.15
IUPAC Name(1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H]2c3ccc(Cl)cc3CCN2C(=O)O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C24H25ClN4O5/c1-12-15-7-9-29(21(15)27-11-26-12)22-20-19(33-24(2,3)34-20)18(32-22)17-16-5-4-14(25)10-13(16)6-8-28(17)23(30)31/h4-5,7,9-11,17-20,22H,6,8H2,1-3H3,(H,30,31)/t17-,18-,19-,20-,22-/m1/s1
InChIKeyJYFMMTGTAHVYJO-CDVBAKLBSA-N
XLogP4.09
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of (1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 139488394) is (1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for (1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for (1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H]2c3ccc(Cl)cc3CCN2C(=O)O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is JYFMMTGTAHVYJO-CDVBAKLBSA-N. The full InChI is InChI=1S/C24H25ClN4O5/c1-12-15-7-9-29(21(15)27-11-26-12)22-20-19(33-24(2,3)34-20)18(32-22)17-16-5-4-14(25)10-13(16)6-8-28(17)23(30)31/h4-5,7,9-11,17-20,22H,6,8H2,1-3H3,(H,30,31)/t17-,18-,19-,20-,22-/m1/s1.
What are the key properties of (1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
(1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 484.94 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 139488394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).