4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidine;methane;6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrido[3,2-d]pyrimidin-4-one;1,2,3,4-tetrahydronaphthalene

C49H47N11O — CID 159328173

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidine;methane;6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrido[3,2-d]pyrimidin-4-one;1,2,3,4-tetrahydronaphthalene
SMILESC.C.O=c1[nH]cnc2ccc(-c3cnc4[nH]ccc4c3)nc12.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCN(c1ncnc3ccc(-c4cnc5[nH]ccc5c4)nc13)C2
InChIInChI=1S/C23H18N6.C14H9N5O.C10H12.2CH4/c1-2-4-17-13-29(10-8-15(17)3-1)23-21-20(26-14-27-23)6-5-19(28-21)18-11-16-7-9-24-22(16)25-12-18;20-14-12-11(17-7-18-14)2-1-10(19-12)9-5-8-3-4-15-13(8)16-6-9;1-2-6-10-8-4-3-7-9(10)5-1;;/h1-7,9,11-12,14H,8,10,13H2,(H,24,25);1-7H,(H,15,16)(H,17,18,20);1-2,5-6H,3-4,7-8H2;2*1H4
InChIKeyLEQFICHMMNAEHG-UHFFFAOYSA-N
MW805.99 g/mol
LogP9.83
Rot. Bonds3

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidine;methane;6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrido[3,2-d]pyrimidin-4-one;1,2,3,4-tetrahydronaphthalene

4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidine;methane;6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrido[3,2-d]pyrimidin-4-one;1,2,3,4-tetrahydronaphthalene (PubChem CID 159328173) has the molecular formula C49H47N11O and a molecular weight of 805.99 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidine;methane;6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrido[3,2-d]pyrimidin-4-one;1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidine;methane;6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrido[3,2-d]pyrimidin-4-one;1,2,3,4-tetrahydronaphthalene
PubChem CID159328173
Molecular FormulaC49H47N11O
Molecular Weight805.99 g/mol
Exact Mass805.40
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidine;methane;6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrido[3,2-d]pyrimidin-4-one;1,2,3,4-tetrahydronaphthalene
SMILESC.C.O=c1[nH]cnc2ccc(-c3cnc4[nH]ccc4c3)nc12.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCN(c1ncnc3ccc(-c4cnc5[nH]ccc5c4)nc13)C2
InChIInChI=1S/C23H18N6.C14H9N5O.C10H12.2CH4/c1-2-4-17-13-29(10-8-15(17)3-1)23-21-20(26-14-27-23)6-5-19(28-21)18-11-16-7-9-24-22(16)25-12-18;20-14-12-11(17-7-18-14)2-1-10(19-12)9-5-8-3-4-15-13(8)16-6-9;1-2-6-10-8-4-3-7-9(10)5-1;;/h1-7,9,11-12,14H,8,10,13H2,(H,24,25);1-7H,(H,15,16)(H,17,18,20);1-2,5-6H,3-4,7-8H2;2*1H4
InChIKeyLEQFICHMMNAEHG-UHFFFAOYSA-N
XLogP9.83
TPSA157.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.99
LogP ≤ 59.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidine;methane;6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrido[3,2-d]pyrimidin-4-one;1,2,3,4-tetrahydronaphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidine;methane;6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrido[3,2-d]pyrimidin-4-one;1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidine;methane;6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrido[3,2-d]pyrimidin-4-one;1,2,3,4-tetrahydronaphthalene (CID 159328173) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidine;methane;6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrido[3,2-d]pyrimidin-4-one;1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidine;methane;6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrido[3,2-d]pyrimidin-4-one;1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidine;methane;6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrido[3,2-d]pyrimidin-4-one;1,2,3,4-tetrahydronaphthalene is C.C.O=c1[nH]cnc2ccc(-c3cnc4[nH]ccc4c3)nc12.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCN(c1ncnc3ccc(-c4cnc5[nH]ccc5c4)nc13)C2.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidine;methane;6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrido[3,2-d]pyrimidin-4-one;1,2,3,4-tetrahydronaphthalene?
The InChIKey is LEQFICHMMNAEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6.C14H9N5O.C10H12.2CH4/c1-2-4-17-13-29(10-8-15(17)3-1)23-21-20(26-14-27-23)6-5-19(28-21)18-11-16-7-9-24-22(16)25-12-18;20-14-12-11(17-7-18-14)2-1-10(19-12)9-5-8-3-4-15-13(8)16-6-9;1-2-6-10-8-4-3-7-9(10)5-1;;/h1-7,9,11-12,14H,8,10,13H2,(H,24,25);1-7H,(H,15,16)(H,17,18,20);1-2,5-6H,3-4,7-8H2;2*1H4.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidine;methane;6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrido[3,2-d]pyrimidin-4-one;1,2,3,4-tetrahydronaphthalene?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidine;methane;6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrido[3,2-d]pyrimidin-4-one;1,2,3,4-tetrahydronaphthalene has a molecular weight of 805.99 g/mol, XLogP of 9.83, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidine;methane;6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrido[3,2-d]pyrimidin-4-one;1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 159328173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).