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

C48H49N5O6 — CID 71695778

IUPAC3-[6-[(3S)-3-[[(3S,5S)-3,5-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESC[C@H]1COC[C@H](C)N1C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3ccc4c(ccn4C)c3)c3n1CCCC3)OCO2
InChIInChI=1S/C48H49N5O6/c1-30-27-57-28-31(2)51(30)26-37-20-32-8-4-5-9-34(32)25-52(37)47(55)40-24-46-45(58-29-59-46)23-39(40)44-22-41(43-10-6-7-18-50(43)44)48(56)53(35-11-14-38(54)15-12-35)36-13-16-42-33(21-36)17-19-49(42)3/h4-5,8-9,11-17,19,21-24,30-31,37,54H,6-7,10,18,20,25-29H2,1-3H3/t30-,31-,37-/m0/s1
InChIKeySBVLDWNRTRXHTE-AJKBGCORSA-N
MW791.95 g/mol
LogP8.07
Rot. Bonds7

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

3-[6-[(3S)-3-[[(3S,5S)-3,5-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 71695778) has the molecular formula C48H49N5O6 and a molecular weight of 791.95 g/mol. Its IUPAC name is 3-[6-[(3S)-3-[[(3S,5S)-3,5-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound Name3-[6-[(3S)-3-[[(3S,5S)-3,5-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID71695778
Molecular FormulaC48H49N5O6
Molecular Weight791.95 g/mol
Exact Mass791.37
IUPAC Name3-[6-[(3S)-3-[[(3S,5S)-3,5-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESC[C@H]1COC[C@H](C)N1C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3ccc4c(ccn4C)c3)c3n1CCCC3)OCO2
InChIInChI=1S/C48H49N5O6/c1-30-27-57-28-31(2)51(30)26-37-20-32-8-4-5-9-34(32)25-52(37)47(55)40-24-46-45(58-29-59-46)23-39(40)44-22-41(43-10-6-7-18-50(43)44)48(56)53(35-11-14-38(54)15-12-35)36-13-16-42-33(21-36)17-19-49(42)3/h4-5,8-9,11-17,19,21-24,30-31,37,54H,6-7,10,18,20,25-29H2,1-3H3/t30-,31-,37-/m0/s1
InChIKeySBVLDWNRTRXHTE-AJKBGCORSA-N
XLogP8.07
TPSA101.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.95
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

S-55746
CID 71654876
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
21-[2-(4-Benzylpiperazin-1-yl)ethyl]-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
CID 11295832
15,16-Dimethoxy-11,19-bis(2-morpholin-4-ylethyl)-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 162650735
US9120791, Example 10
CID 71695645
US9120791, Example 14
CID 71695710
US9120791, Example 15
CID 71695712
US9120791, Example 16
CID 71695714
US9120791, Example 40
CID 71695788
US9120791, Example 35
CID 71695846
US9120791, Example 76
CID 71695964
US9120791, Example 32
CID 71696030

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S)-3-[[(3S,5S)-3,5-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of 3-[6-[(3S)-3-[[(3S,5S)-3,5-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 71695778) is 3-[6-[(3S)-3-[[(3S,5S)-3,5-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for 3-[6-[(3S)-3-[[(3S,5S)-3,5-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for 3-[6-[(3S)-3-[[(3S,5S)-3,5-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is C[C@H]1COC[C@H](C)N1C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3ccc4c(ccn4C)c3)c3n1CCCC3)OCO2.
What is the InChIKey of 3-[6-[(3S)-3-[[(3S,5S)-3,5-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is SBVLDWNRTRXHTE-AJKBGCORSA-N. The full InChI is InChI=1S/C48H49N5O6/c1-30-27-57-28-31(2)51(30)26-37-20-32-8-4-5-9-34(32)25-52(37)47(55)40-24-46-45(58-29-59-46)23-39(40)44-22-41(43-10-6-7-18-50(43)44)48(56)53(35-11-14-38(54)15-12-35)36-13-16-42-33(21-36)17-19-49(42)3/h4-5,8-9,11-17,19,21-24,30-31,37,54H,6-7,10,18,20,25-29H2,1-3H3/t30-,31-,37-/m0/s1.
What are the key properties of 3-[6-[(3S)-3-[[(3S,5S)-3,5-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
3-[6-[(3S)-3-[[(3S,5S)-3,5-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 791.95 g/mol, XLogP of 8.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3S)-3-[[(3S,5S)-3,5-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 71695778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).