methyl (2S)-2-[[(3S,8S)-7-benzoyl-3-(4-hydroxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoate

C42H39N3O7 — CID 58327345

IUPACmethyl (2S)-2-[[(3S,8S)-7-benzoyl-3-(4-hydroxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccnc(C)c2C)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)c1ccccc1)O[C@@H](c1ccc(O)cc1)CO3
InChIInChI=1S/C42H39N3O7/c1-25-26(2)43-18-17-34(25)28-11-9-27(10-12-28)19-35(42(49)50-3)44-40(47)36-20-31-21-37-38(52-39(24-51-37)29-13-15-33(46)16-14-29)22-32(31)23-45(36)41(48)30-7-5-4-6-8-30/h4-18,21-22,35-36,39,46H,19-20,23-24H2,1-3H3,(H,44,47)/t35-,36-,39+/m0/s1
InChIKeyQESUUXXYIDFJBN-VHYZKNOSSA-N
MW697.79 g/mol
LogP6.05
Rot. Bonds8

About methyl (2S)-2-[[(3S,8S)-7-benzoyl-3-(4-hydroxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoate

methyl (2S)-2-[[(3S,8S)-7-benzoyl-3-(4-hydroxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoate (PubChem CID 58327345) has the molecular formula C42H39N3O7 and a molecular weight of 697.79 g/mol. Its IUPAC name is methyl (2S)-2-[[(3S,8S)-7-benzoyl-3-(4-hydroxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3S,8S)-7-benzoyl-3-(4-hydroxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoate
PubChem CID58327345
Molecular FormulaC42H39N3O7
Molecular Weight697.79 g/mol
Exact Mass697.28
IUPAC Namemethyl (2S)-2-[[(3S,8S)-7-benzoyl-3-(4-hydroxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccnc(C)c2C)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)c1ccccc1)O[C@@H](c1ccc(O)cc1)CO3
InChIInChI=1S/C42H39N3O7/c1-25-26(2)43-18-17-34(25)28-11-9-27(10-12-28)19-35(42(49)50-3)44-40(47)36-20-31-21-37-38(52-39(24-51-37)29-13-15-33(46)16-14-29)22-32(31)23-45(36)41(48)30-7-5-4-6-8-30/h4-18,21-22,35-36,39,46H,19-20,23-24H2,1-3H3,(H,44,47)/t35-,36-,39+/m0/s1
InChIKeyQESUUXXYIDFJBN-VHYZKNOSSA-N
XLogP6.05
TPSA127.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.79
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[(3S,8S)-7-benzoyl-3-(4-hydroxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3S,8S)-7-benzoyl-3-(4-hydroxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[(3S,8S)-7-benzoyl-3-(4-hydroxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoate (CID 58327345) is methyl (2S)-2-[[(3S,8S)-7-benzoyl-3-(4-hydroxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(3S,8S)-7-benzoyl-3-(4-hydroxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(3S,8S)-7-benzoyl-3-(4-hydroxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(-c2ccnc(C)c2C)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)c1ccccc1)O[C@@H](c1ccc(O)cc1)CO3.
What is the InChIKey of methyl (2S)-2-[[(3S,8S)-7-benzoyl-3-(4-hydroxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoate?
The InChIKey is QESUUXXYIDFJBN-VHYZKNOSSA-N. The full InChI is InChI=1S/C42H39N3O7/c1-25-26(2)43-18-17-34(25)28-11-9-27(10-12-28)19-35(42(49)50-3)44-40(47)36-20-31-21-37-38(52-39(24-51-37)29-13-15-33(46)16-14-29)22-32(31)23-45(36)41(48)30-7-5-4-6-8-30/h4-18,21-22,35-36,39,46H,19-20,23-24H2,1-3H3,(H,44,47)/t35-,36-,39+/m0/s1.
What are the key properties of methyl (2S)-2-[[(3S,8S)-7-benzoyl-3-(4-hydroxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoate?
methyl (2S)-2-[[(3S,8S)-7-benzoyl-3-(4-hydroxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoate has a molecular weight of 697.79 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3S,8S)-7-benzoyl-3-(4-hydroxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoate is sourced from PubChem (CID 58327345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).