methyl 2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoate

C42H47N3O7 — CID 66719516

IUPACmethyl 2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(Oc2ccnc(C)c2C)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1)O[C@@H](c1ccc(OCC2CCCCC2)cc1)CO3
InChIInChI=1S/C42H47N3O7/c1-26-27(2)43-18-17-37(26)51-34-13-9-28(10-14-34)19-36(42(47)48-3)45-41(46)35-20-31-21-38-39(22-32(31)23-44-35)52-40(25-50-38)30-11-15-33(16-12-30)49-24-29-7-5-4-6-8-29/h9-18,21-22,29,35-36,40,44H,4-8,19-20,23-25H2,1-3H3,(H,45,46)/t35-,36?,40+/m0/s1
InChIKeyBRUKMUWDWWPPBM-YRTYZJEPSA-N
MW705.85 g/mol
LogP6.88
Rot. Bonds11

About methyl 2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoate

methyl 2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoate (PubChem CID 66719516) has the molecular formula C42H47N3O7 and a molecular weight of 705.85 g/mol. Its IUPAC name is methyl 2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoate
PubChem CID66719516
Molecular FormulaC42H47N3O7
Molecular Weight705.85 g/mol
Exact Mass705.34
IUPAC Namemethyl 2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(Oc2ccnc(C)c2C)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1)O[C@@H](c1ccc(OCC2CCCCC2)cc1)CO3
InChIInChI=1S/C42H47N3O7/c1-26-27(2)43-18-17-37(26)51-34-13-9-28(10-14-34)19-36(42(47)48-3)45-41(46)35-20-31-21-38-39(22-32(31)23-44-35)52-40(25-50-38)30-11-15-33(16-12-30)49-24-29-7-5-4-6-8-29/h9-18,21-22,29,35-36,40,44H,4-8,19-20,23-25H2,1-3H3,(H,45,46)/t35-,36?,40+/m0/s1
InChIKeyBRUKMUWDWWPPBM-YRTYZJEPSA-N
XLogP6.88
TPSA117.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.85
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoate?
The IUPAC name of methyl 2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoate (CID 66719516) is methyl 2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoate.
What is the SMILES notation for methyl 2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoate?
The canonical SMILES for methyl 2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoate is COC(=O)C(Cc1ccc(Oc2ccnc(C)c2C)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1)O[C@@H](c1ccc(OCC2CCCCC2)cc1)CO3.
What is the InChIKey of methyl 2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoate?
The InChIKey is BRUKMUWDWWPPBM-YRTYZJEPSA-N. The full InChI is InChI=1S/C42H47N3O7/c1-26-27(2)43-18-17-37(26)51-34-13-9-28(10-14-34)19-36(42(47)48-3)45-41(46)35-20-31-21-38-39(22-32(31)23-44-35)52-40(25-50-38)30-11-15-33(16-12-30)49-24-29-7-5-4-6-8-29/h9-18,21-22,29,35-36,40,44H,4-8,19-20,23-25H2,1-3H3,(H,45,46)/t35-,36?,40+/m0/s1.
What are the key properties of methyl 2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoate?
methyl 2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoate has a molecular weight of 705.85 g/mol, XLogP of 6.88, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoate is sourced from PubChem (CID 66719516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).