N-(4-hydroxyphenyl)-N-(2-methoxy-4-pyridinyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1H-pyridazine-2-carboxamide

C35H31N5O6 — CID 151394258

IUPACN-(4-hydroxyphenyl)-N-(2-methoxy-4-pyridinyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1H-pyridazine-2-carboxamide
SMILESCOc1cc(N(C(=O)N2C=CC=C(c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3C)OCO4)N2)c2ccc(O)cc2)ccn1
InChIInChI=1S/C35H31N5O6/c1-22-16-23-6-3-4-7-24(23)20-38(22)34(42)29-19-32-31(45-21-46-32)18-28(29)30-8-5-15-39(37-30)35(43)40(25-9-11-27(41)12-10-25)26-13-14-36-33(17-26)44-2/h3-15,17-19,22,37,41H,16,20-21H2,1-2H3/t22-/m1/s1
InChIKeyOVCKEZWMPZUYEU-JOCHJYFZSA-N
MW617.66 g/mol
LogP5.74
Rot. Bonds5

About N-(4-hydroxyphenyl)-N-(2-methoxy-4-pyridinyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1H-pyridazine-2-carboxamide

N-(4-hydroxyphenyl)-N-(2-methoxy-4-pyridinyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1H-pyridazine-2-carboxamide (PubChem CID 151394258) has the molecular formula C35H31N5O6 and a molecular weight of 617.66 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N-(2-methoxy-4-pyridinyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1H-pyridazine-2-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-N-(2-methoxy-4-pyridinyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1H-pyridazine-2-carboxamide
PubChem CID151394258
Molecular FormulaC35H31N5O6
Molecular Weight617.66 g/mol
Exact Mass617.23
IUPAC NameN-(4-hydroxyphenyl)-N-(2-methoxy-4-pyridinyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1H-pyridazine-2-carboxamide
SMILESCOc1cc(N(C(=O)N2C=CC=C(c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3C)OCO4)N2)c2ccc(O)cc2)ccn1
InChIInChI=1S/C35H31N5O6/c1-22-16-23-6-3-4-7-24(23)20-38(22)34(42)29-19-32-31(45-21-46-32)18-28(29)30-8-5-15-39(37-30)35(43)40(25-9-11-27(41)12-10-25)26-13-14-36-33(17-26)44-2/h3-15,17-19,22,37,41H,16,20-21H2,1-2H3/t22-/m1/s1
InChIKeyOVCKEZWMPZUYEU-JOCHJYFZSA-N
XLogP5.74
TPSA116.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.66
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-N-(2-methoxy-4-pyridinyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1H-pyridazine-2-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-N-(2-methoxy-4-pyridinyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1H-pyridazine-2-carboxamide (CID 151394258) is N-(4-hydroxyphenyl)-N-(2-methoxy-4-pyridinyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1H-pyridazine-2-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-N-(2-methoxy-4-pyridinyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1H-pyridazine-2-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-N-(2-methoxy-4-pyridinyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1H-pyridazine-2-carboxamide is COc1cc(N(C(=O)N2C=CC=C(c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3C)OCO4)N2)c2ccc(O)cc2)ccn1.
What is the InChIKey of N-(4-hydroxyphenyl)-N-(2-methoxy-4-pyridinyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1H-pyridazine-2-carboxamide?
The InChIKey is OVCKEZWMPZUYEU-JOCHJYFZSA-N. The full InChI is InChI=1S/C35H31N5O6/c1-22-16-23-6-3-4-7-24(23)20-38(22)34(42)29-19-32-31(45-21-46-32)18-28(29)30-8-5-15-39(37-30)35(43)40(25-9-11-27(41)12-10-25)26-13-14-36-33(17-26)44-2/h3-15,17-19,22,37,41H,16,20-21H2,1-2H3/t22-/m1/s1.
What are the key properties of N-(4-hydroxyphenyl)-N-(2-methoxy-4-pyridinyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1H-pyridazine-2-carboxamide?
N-(4-hydroxyphenyl)-N-(2-methoxy-4-pyridinyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1H-pyridazine-2-carboxamide has a molecular weight of 617.66 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-N-(2-methoxy-4-pyridinyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1H-pyridazine-2-carboxamide is sourced from PubChem (CID 151394258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).