N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-phenyl-3-[6-[(3S)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

C49H57N5O5Si — CID 174050712

IUPACN-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-phenyl-3-[6-[(3S)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCNCC3)OCO4)n3c2CCCC3)c2ccccc2)cc1
InChIInChI=1S/C49H57N5O5Si/c1-49(2,3)60(4,5)59-39-20-18-37(19-21-39)54(36-15-7-6-8-16-36)48(56)42-28-44(52-24-12-11-17-43(42)52)40-29-45-46(58-33-57-45)30-41(40)47(55)53-31-35-14-10-9-13-34(35)27-38(53)32-51-25-22-50-23-26-51/h6-10,13-16,18-21,28-30,38,50H,11-12,17,22-27,31-33H2,1-5H3/t38-/m0/s1
InChIKeyLUZPMGDFBXZWKS-LHEWISCISA-N
MW824.11 g/mol
LogP9.05
Rot. Bonds9

About N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-phenyl-3-[6-[(3S)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-phenyl-3-[6-[(3S)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 174050712) has the molecular formula C49H57N5O5Si and a molecular weight of 824.11 g/mol. Its IUPAC name is N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-phenyl-3-[6-[(3S)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-phenyl-3-[6-[(3S)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID174050712
Molecular FormulaC49H57N5O5Si
Molecular Weight824.11 g/mol
Exact Mass823.41
IUPAC NameN-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-phenyl-3-[6-[(3S)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCNCC3)OCO4)n3c2CCCC3)c2ccccc2)cc1
InChIInChI=1S/C49H57N5O5Si/c1-49(2,3)60(4,5)59-39-20-18-37(19-21-39)54(36-15-7-6-8-16-36)48(56)42-28-44(52-24-12-11-17-43(42)52)40-29-45-46(58-33-57-45)30-41(40)47(55)53-31-35-14-10-9-13-34(35)27-38(53)32-51-25-22-50-23-26-51/h6-10,13-16,18-21,28-30,38,50H,11-12,17,22-27,31-33H2,1-5H3/t38-/m0/s1
InChIKeyLUZPMGDFBXZWKS-LHEWISCISA-N
XLogP9.05
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.11
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-phenyl-3-[6-[(3S)-3-(piperazin-1-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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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
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 87
CID 71696166
US9120791, Example 2
CID 71696478
US9120791, Example 3
CID 71696545
US9120791, Example 4
CID 71696547
US9120791, Example 6
CID 71696614
US9120791, Example 9
CID 71696618
US9120791, Example 13
CID 71696620
US9120791, Example 58
CID 89723322
US9120791, Example 8
CID 89723343

Frequently Asked Questions

What is the IUPAC name of N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-phenyl-3-[6-[(3S)-3-(piperazin-1-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-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-phenyl-3-[6-[(3S)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 174050712) is N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-phenyl-3-[6-[(3S)-3-(piperazin-1-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-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-phenyl-3-[6-[(3S)-3-(piperazin-1-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-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-phenyl-3-[6-[(3S)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is CC(C)(C)[Si](C)(C)Oc1ccc(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCNCC3)OCO4)n3c2CCCC3)c2ccccc2)cc1.
What is the InChIKey of N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-phenyl-3-[6-[(3S)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is LUZPMGDFBXZWKS-LHEWISCISA-N. The full InChI is InChI=1S/C49H57N5O5Si/c1-49(2,3)60(4,5)59-39-20-18-37(19-21-39)54(36-15-7-6-8-16-36)48(56)42-28-44(52-24-12-11-17-43(42)52)40-29-45-46(58-33-57-45)30-41(40)47(55)53-31-35-14-10-9-13-34(35)27-38(53)32-51-25-22-50-23-26-51/h6-10,13-16,18-21,28-30,38,50H,11-12,17,22-27,31-33H2,1-5H3/t38-/m0/s1.
What are the key properties of N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-phenyl-3-[6-[(3S)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-phenyl-3-[6-[(3S)-3-(piperazin-1-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 824.11 g/mol, XLogP of 9.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-phenyl-3-[6-[(3S)-3-(piperazin-1-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 174050712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).