3-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide

C39H36N4O5 — CID 155543367

IUPAC3-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESNC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccccc3)c3ccc(O)cc3)c3n1CCCC3)OCO2
InChIInChI=1S/C39H36N4O5/c40-22-29-18-25-8-4-5-9-26(25)23-42(29)38(45)32-21-37-36(47-24-48-37)20-31(32)35-19-33(34-12-6-7-17-41(34)35)39(46)43(27-10-2-1-3-11-27)28-13-15-30(44)16-14-28/h1-5,8-11,13-16,19-21,29,44H,6-7,12,17-18,22-24,40H2/t29-/m0/s1
InChIKeyDGHTZFILMXYOAS-LJAQVGFWSA-N
MW640.74 g/mol
LogP6.43
Rot. Bonds6

About 3-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide

3-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 155543367) has the molecular formula C39H36N4O5 and a molecular weight of 640.74 g/mol. Its IUPAC name is 3-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound Name3-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID155543367
Molecular FormulaC39H36N4O5
Molecular Weight640.74 g/mol
Exact Mass640.27
IUPAC Name3-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESNC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccccc3)c3ccc(O)cc3)c3n1CCCC3)OCO2
InChIInChI=1S/C39H36N4O5/c40-22-29-18-25-8-4-5-9-26(25)23-42(29)38(45)32-21-37-36(47-24-48-37)20-31(32)35-19-33(34-12-6-7-17-41(34)35)39(46)43(27-10-2-1-3-11-27)28-13-15-30(44)16-14-28/h1-5,8-11,13-16,19-21,29,44H,6-7,12,17-18,22-24,40H2/t29-/m0/s1
InChIKeyDGHTZFILMXYOAS-LJAQVGFWSA-N
XLogP6.43
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.74
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide with MolForge

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Related Compounds

S-55746
CID 71654876
2-[4-(1,3-Benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,5-dimethylpyrrolo[3,2-c]quinolin-4-one
CID 5307856
14-[(4-Methylpiperazin-1-yl)methyl]-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4,6,8,13,15,17(21),22-nonaen-10-one
CID 49863770
14-[(2-Hydroxyethylamino)methyl]-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4,6,8,13,15,17(21),22-nonaen-10-one
CID 49863771
11,19-Bis[2-(dimethylamino)ethyl]-15,16-dimethoxy-5,7-dioxa-11,19-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-20-one
CID 162672551
US9120791, Example 10
CID 71695645
US9120791, Example 14
CID 71695710
US9120791, Example 15
CID 71695712
US9120791, Example 16
CID 71695714
US9120791, Example 17
CID 71695778
US9120791, Example 40
CID 71695788
US9120791, Example 35
CID 71695846

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of 3-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 155543367) is 3-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for 3-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for 3-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide is NC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccccc3)c3ccc(O)cc3)c3n1CCCC3)OCO2.
What is the InChIKey of 3-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is DGHTZFILMXYOAS-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H36N4O5/c40-22-29-18-25-8-4-5-9-26(25)23-42(29)38(45)32-21-37-36(47-24-48-37)20-31(32)35-19-33(34-12-6-7-17-41(34)35)39(46)43(27-10-2-1-3-11-27)28-13-15-30(44)16-14-28/h1-5,8-11,13-16,19-21,29,44H,6-7,12,17-18,22-24,40H2/t29-/m0/s1.
What are the key properties of 3-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide?
3-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 640.74 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 155543367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).