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

C49H56N4O6Si — CID 131733361

IUPACN-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCOCC3)OCO4)n3c2CCCC3)c2ccccc2)cc1
InChIInChI=1S/C49H56N4O6Si/c1-49(2,3)60(4,5)59-39-20-18-37(19-21-39)53(36-15-7-6-8-16-36)48(55)42-28-44(51-22-12-11-17-43(42)51)40-29-45-46(58-33-57-45)30-41(40)47(54)52-31-35-14-10-9-13-34(35)27-38(52)32-50-23-25-56-26-24-50/h6-10,13-16,18-21,28-30,38H,11-12,17,22-27,31-33H2,1-5H3/t38-/m0/s1
InChIKeyWUKHWJNQJJTLHK-LHEWISCISA-N
MW825.10 g/mol
LogP9.48
Rot. Bonds9

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

N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 131733361) has the molecular formula C49H56N4O6Si and a molecular weight of 825.10 g/mol. Its IUPAC name is N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID131733361
Molecular FormulaC49H56N4O6Si
Molecular Weight825.10 g/mol
Exact Mass824.40
IUPAC NameN-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCOCC3)OCO4)n3c2CCCC3)c2ccccc2)cc1
InChIInChI=1S/C49H56N4O6Si/c1-49(2,3)60(4,5)59-39-20-18-37(19-21-39)53(36-15-7-6-8-16-36)48(55)42-28-44(51-22-12-11-17-43(42)51)40-29-45-46(58-33-57-45)30-41(40)47(54)52-31-35-14-10-9-13-34(35)27-38(52)32-50-23-25-56-26-24-50/h6-10,13-16,18-21,28-30,38H,11-12,17,22-27,31-33H2,1-5H3/t38-/m0/s1
InChIKeyWUKHWJNQJJTLHK-LHEWISCISA-N
XLogP9.48
TPSA85.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.10
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 131733361) is N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-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]3CN3CCOCC3)OCO4)n3c2CCCC3)c2ccccc2)cc1.
What is the InChIKey of N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is WUKHWJNQJJTLHK-LHEWISCISA-N. The full InChI is InChI=1S/C49H56N4O6Si/c1-49(2,3)60(4,5)59-39-20-18-37(19-21-39)53(36-15-7-6-8-16-36)48(55)42-28-44(51-22-12-11-17-43(42)51)40-29-45-46(58-33-57-45)30-41(40)47(54)52-31-35-14-10-9-13-34(35)27-38(52)32-50-23-25-56-26-24-50/h6-10,13-16,18-21,28-30,38H,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]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide?
N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 825.10 g/mol, XLogP of 9.48, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 131733361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).