3-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzoic acid

C43H64N6O5Si — CID 86718944

IUPAC3-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzoic acid
SMILESCCCCN(CCCC)C(=O)c1cn(CCN2CCN(C)CC2)c(-c2ccc(C(=O)O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO[Si](C)(C)C(C)(C)C)n1
InChIInChI=1S/C43H64N6O5Si/c1-9-11-19-47(20-12-10-2)41(51)38-30-48(26-25-46-23-21-45(6)22-24-46)39(44-38)36-18-17-33(42(52)53)28-37(36)40(50)49-29-34-16-14-13-15-32(34)27-35(49)31-54-55(7,8)43(3,4)5/h13-18,28,30,35H,9-12,19-27,29,31H2,1-8H3,(H,52,53)/t35-/m0/s1
InChIKeyKIUIDWZWPNJJOT-DHUJRADRSA-N
MW773.11 g/mol
LogP7.13
Rot. Bonds16

About 3-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzoic acid

3-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzoic acid (PubChem CID 86718944) has the molecular formula C43H64N6O5Si and a molecular weight of 773.11 g/mol. Its IUPAC name is 3-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzoic acid
PubChem CID86718944
Molecular FormulaC43H64N6O5Si
Molecular Weight773.11 g/mol
Exact Mass772.47
IUPAC Name3-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzoic acid
SMILESCCCCN(CCCC)C(=O)c1cn(CCN2CCN(C)CC2)c(-c2ccc(C(=O)O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO[Si](C)(C)C(C)(C)C)n1
InChIInChI=1S/C43H64N6O5Si/c1-9-11-19-47(20-12-10-2)41(51)38-30-48(26-25-46-23-21-45(6)22-24-46)39(44-38)36-18-17-33(42(52)53)28-37(36)40(50)49-29-34-16-14-13-15-32(34)27-35(49)31-54-55(7,8)43(3,4)5/h13-18,28,30,35H,9-12,19-27,29,31H2,1-8H3,(H,52,53)/t35-/m0/s1
InChIKeyKIUIDWZWPNJJOT-DHUJRADRSA-N
XLogP7.13
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.11
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzoic acid?
The IUPAC name of 3-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzoic acid (CID 86718944) is 3-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzoic acid?
The canonical SMILES for 3-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzoic acid is CCCCN(CCCC)C(=O)c1cn(CCN2CCN(C)CC2)c(-c2ccc(C(=O)O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO[Si](C)(C)C(C)(C)C)n1.
What is the InChIKey of 3-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzoic acid?
The InChIKey is KIUIDWZWPNJJOT-DHUJRADRSA-N. The full InChI is InChI=1S/C43H64N6O5Si/c1-9-11-19-47(20-12-10-2)41(51)38-30-48(26-25-46-23-21-45(6)22-24-46)39(44-38)36-18-17-33(42(52)53)28-37(36)40(50)49-29-34-16-14-13-15-32(34)27-35(49)31-54-55(7,8)43(3,4)5/h13-18,28,30,35H,9-12,19-27,29,31H2,1-8H3,(H,52,53)/t35-/m0/s1.
What are the key properties of 3-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzoic acid?
3-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzoic acid has a molecular weight of 773.11 g/mol, XLogP of 7.13, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzoic acid is sourced from PubChem (CID 86718944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).