[9-[8-[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]octyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate

C54H68N6O7 — CID 146771446

IUPAC[9-[8-[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]octyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate
SMILESCCOc1ccccc1-n1c(CN2CCN(C(=O)COc3ccc(CCCCCCCCN4C5CCCC4CC(OC(=O)Nc4cc(C)ccc4OC)C5)cc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C54H68N6O7/c1-4-65-50-22-13-12-21-48(50)60-51(55-46-20-11-10-19-45(46)53(60)62)37-57-30-32-58(33-31-57)52(61)38-66-43-26-24-40(25-27-43)16-9-7-5-6-8-14-29-59-41-17-15-18-42(59)36-44(35-41)67-54(63)56-47-34-39(2)23-28-49(47)64-3/h10-13,19-28,34,41-42,44H,4-9,14-18,29-33,35-38H2,1-3H3,(H,56,63)
InChIKeyRRSGKLJBFRQQET-UHFFFAOYSA-N
MW913.17 g/mol
LogP9.34
Rot. Bonds20

About [9-[8-[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]octyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate

[9-[8-[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]octyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate (PubChem CID 146771446) has the molecular formula C54H68N6O7 and a molecular weight of 913.17 g/mol. Its IUPAC name is [9-[8-[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]octyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate.

Molecular Properties

Compound Name[9-[8-[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]octyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate
PubChem CID146771446
Molecular FormulaC54H68N6O7
Molecular Weight913.17 g/mol
Exact Mass912.51
IUPAC Name[9-[8-[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]octyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate
SMILESCCOc1ccccc1-n1c(CN2CCN(C(=O)COc3ccc(CCCCCCCCN4C5CCCC4CC(OC(=O)Nc4cc(C)ccc4OC)C5)cc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C54H68N6O7/c1-4-65-50-22-13-12-21-48(50)60-51(55-46-20-11-10-19-45(46)53(60)62)37-57-30-32-58(33-31-57)52(61)38-66-43-26-24-40(25-27-43)16-9-7-5-6-8-14-29-59-41-17-15-18-42(59)36-44(35-41)67-54(63)56-47-34-39(2)23-28-49(47)64-3/h10-13,19-28,34,41-42,44H,4-9,14-18,29-33,35-38H2,1-3H3,(H,56,63)
InChIKeyRRSGKLJBFRQQET-UHFFFAOYSA-N
XLogP9.34
TPSA127.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.17
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [9-[8-[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]octyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-[8-[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]octyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate?
The IUPAC name of [9-[8-[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]octyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate (CID 146771446) is [9-[8-[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]octyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate.
What is the SMILES notation for [9-[8-[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]octyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate?
The canonical SMILES for [9-[8-[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]octyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate is CCOc1ccccc1-n1c(CN2CCN(C(=O)COc3ccc(CCCCCCCCN4C5CCCC4CC(OC(=O)Nc4cc(C)ccc4OC)C5)cc3)CC2)nc2ccccc2c1=O.
What is the InChIKey of [9-[8-[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]octyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate?
The InChIKey is RRSGKLJBFRQQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68N6O7/c1-4-65-50-22-13-12-21-48(50)60-51(55-46-20-11-10-19-45(46)53(60)62)37-57-30-32-58(33-31-57)52(61)38-66-43-26-24-40(25-27-43)16-9-7-5-6-8-14-29-59-41-17-15-18-42(59)36-44(35-41)67-54(63)56-47-34-39(2)23-28-49(47)64-3/h10-13,19-28,34,41-42,44H,4-9,14-18,29-33,35-38H2,1-3H3,(H,56,63).
What are the key properties of [9-[8-[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]octyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate?
[9-[8-[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]octyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate has a molecular weight of 913.17 g/mol, XLogP of 9.34, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[8-[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]octyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate is sourced from PubChem (CID 146771446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).