N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide

C46H56N6O6Si — CID 140696457

IUPACN-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O[Si](C)(C)C(C)(C)C)cc2)c2cnn(C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)OCO3)n1CCN1CCOCC1
InChIInChI=1S/C46H56N6O6Si/c1-31-23-33-11-9-10-12-34(33)28-51(31)44(53)40-26-43-42(56-30-57-43)25-39(40)41-24-38(32(2)50(41)18-17-49-19-21-55-22-20-49)45(54)52(36-27-47-48(6)29-36)35-13-15-37(16-14-35)58-59(7,8)46(3,4)5/h9-16,24-27,29,31H,17-23,28,30H2,1-8H3/t31-/m1/s1
InChIKeyNDFYGJAEDZBVBD-WJOKGBTCSA-N
MW817.08 g/mol
LogP8.21
Rot. Bonds10

About N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide

N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide (PubChem CID 140696457) has the molecular formula C46H56N6O6Si and a molecular weight of 817.08 g/mol. Its IUPAC name is N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide
PubChem CID140696457
Molecular FormulaC46H56N6O6Si
Molecular Weight817.08 g/mol
Exact Mass816.40
IUPAC NameN-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O[Si](C)(C)C(C)(C)C)cc2)c2cnn(C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)OCO3)n1CCN1CCOCC1
InChIInChI=1S/C46H56N6O6Si/c1-31-23-33-11-9-10-12-34(33)28-51(31)44(53)40-26-43-42(56-30-57-43)25-39(40)41-24-38(32(2)50(41)18-17-49-19-21-55-22-20-49)45(54)52(36-27-47-48(6)29-36)35-13-15-37(16-14-35)58-59(7,8)46(3,4)5/h9-16,24-27,29,31H,17-23,28,30H2,1-8H3/t31-/m1/s1
InChIKeyNDFYGJAEDZBVBD-WJOKGBTCSA-N
XLogP8.21
TPSA103.53 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.08
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide with MolForge

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Related Compounds

S-55746
CID 71654876
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 87
CID 71696166
US9120791, Example 39
CID 71696224
US9120791, Example 2
CID 71696478
US9120791, Example 6
CID 71696614
US9120791, Example 9
CID 71696618
US9120791, Example 58
CID 89723322

Frequently Asked Questions

What is the IUPAC name of N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide?
The IUPAC name of N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide (CID 140696457) is N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccc(O[Si](C)(C)C(C)(C)C)cc2)c2cnn(C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)OCO3)n1CCN1CCOCC1.
What is the InChIKey of N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide?
The InChIKey is NDFYGJAEDZBVBD-WJOKGBTCSA-N. The full InChI is InChI=1S/C46H56N6O6Si/c1-31-23-33-11-9-10-12-34(33)28-51(31)44(53)40-26-43-42(56-30-57-43)25-39(40)41-24-38(32(2)50(41)18-17-49-19-21-55-22-20-49)45(54)52(36-27-47-48(6)29-36)35-13-15-37(16-14-35)58-59(7,8)46(3,4)5/h9-16,24-27,29,31H,17-23,28,30H2,1-8H3/t31-/m1/s1.
What are the key properties of N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide?
N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide has a molecular weight of 817.08 g/mol, XLogP of 8.21, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 140696457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).