N-[(3-carbamoylphenyl)methyl]-N-(4-ethoxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

C47H49N5O7 — CID 165155864

IUPACN-[(3-carbamoylphenyl)methyl]-N-(4-ethoxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCCOc1ccc(N(Cc2cccc(C(N)=O)c2)C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5CC3CN3CCOCC3)OCO4)n3c2CCCC3)cc1
InChIInChI=1S/C47H49N5O7/c1-2-57-37-15-13-35(14-16-37)51(27-31-8-7-11-33(22-31)45(48)53)47(55)40-24-42(50-17-6-5-12-41(40)50)38-25-43-44(59-30-58-43)26-39(38)46(54)52-28-34-10-4-3-9-32(34)23-36(52)29-49-18-20-56-21-19-49/h3-4,7-11,13-16,22,24-26,36H,2,5-6,12,17-21,23,27-30H2,1H3,(H2,48,53)
InChIKeyNAYSIVAKHQPHEO-UHFFFAOYSA-N
MW795.94 g/mol
LogP6.46
Rot. Bonds11

About N-[(3-carbamoylphenyl)methyl]-N-(4-ethoxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

N-[(3-carbamoylphenyl)methyl]-N-(4-ethoxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 165155864) has the molecular formula C47H49N5O7 and a molecular weight of 795.94 g/mol. Its IUPAC name is N-[(3-carbamoylphenyl)methyl]-N-(4-ethoxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound NameN-[(3-carbamoylphenyl)methyl]-N-(4-ethoxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID165155864
Molecular FormulaC47H49N5O7
Molecular Weight795.94 g/mol
Exact Mass795.36
IUPAC NameN-[(3-carbamoylphenyl)methyl]-N-(4-ethoxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCCOc1ccc(N(Cc2cccc(C(N)=O)c2)C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5CC3CN3CCOCC3)OCO4)n3c2CCCC3)cc1
InChIInChI=1S/C47H49N5O7/c1-2-57-37-15-13-35(14-16-37)51(27-31-8-7-11-33(22-31)45(48)53)47(55)40-24-42(50-17-6-5-12-41(40)50)38-25-43-44(59-30-58-43)26-39(38)46(54)52-28-34-10-4-3-9-32(34)23-36(52)29-49-18-20-56-21-19-49/h3-4,7-11,13-16,22,24-26,36H,2,5-6,12,17-21,23,27-30H2,1H3,(H2,48,53)
InChIKeyNAYSIVAKHQPHEO-UHFFFAOYSA-N
XLogP6.46
TPSA128.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.94
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(3-carbamoylphenyl)methyl]-N-(4-ethoxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamoylphenyl)methyl]-N-(4-ethoxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of N-[(3-carbamoylphenyl)methyl]-N-(4-ethoxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 165155864) is N-[(3-carbamoylphenyl)methyl]-N-(4-ethoxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for N-[(3-carbamoylphenyl)methyl]-N-(4-ethoxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for N-[(3-carbamoylphenyl)methyl]-N-(4-ethoxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is CCOc1ccc(N(Cc2cccc(C(N)=O)c2)C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5CC3CN3CCOCC3)OCO4)n3c2CCCC3)cc1.
What is the InChIKey of N-[(3-carbamoylphenyl)methyl]-N-(4-ethoxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is NAYSIVAKHQPHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49N5O7/c1-2-57-37-15-13-35(14-16-37)51(27-31-8-7-11-33(22-31)45(48)53)47(55)40-24-42(50-17-6-5-12-41(40)50)38-25-43-44(59-30-58-43)26-39(38)46(54)52-28-34-10-4-3-9-32(34)23-36(52)29-49-18-20-56-21-19-49/h3-4,7-11,13-16,22,24-26,36H,2,5-6,12,17-21,23,27-30H2,1H3,(H2,48,53).
What are the key properties of N-[(3-carbamoylphenyl)methyl]-N-(4-ethoxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
N-[(3-carbamoylphenyl)methyl]-N-(4-ethoxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 795.94 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamoylphenyl)methyl]-N-(4-ethoxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 165155864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).