3-[(1R)-1-[[6-(9-acetyl-3-azaspiro[5.5]undecan-3-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile

C32H39N5O2 — CID 172515635

IUPAC3-[(1R)-1-[[6-(9-acetyl-3-azaspiro[5.5]undecan-3-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C#N)c3C)c2cc1N1CCC2(CCC(C(C)=O)CC2)CC1
InChIInChI=1S/C32H39N5O2/c1-20-25(19-33)7-6-8-26(20)21(2)34-31-27-17-29(30(39-5)18-28(27)35-23(4)36-31)37-15-13-32(14-16-37)11-9-24(10-12-32)22(3)38/h6-8,17-18,21,24H,9-16H2,1-5H3,(H,34,35,36)/t21-/m1/s1
InChIKeyJDWHFPMSGSOVRF-OAQYLSRUSA-N
MW525.70 g/mol
LogP6.67
Rot. Bonds6

About 3-[(1R)-1-[[6-(9-acetyl-3-azaspiro[5.5]undecan-3-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile

3-[(1R)-1-[[6-(9-acetyl-3-azaspiro[5.5]undecan-3-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile (PubChem CID 172515635) has the molecular formula C32H39N5O2 and a molecular weight of 525.70 g/mol. Its IUPAC name is 3-[(1R)-1-[[6-(9-acetyl-3-azaspiro[5.5]undecan-3-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-[[6-(9-acetyl-3-azaspiro[5.5]undecan-3-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
PubChem CID172515635
Molecular FormulaC32H39N5O2
Molecular Weight525.70 g/mol
Exact Mass525.31
IUPAC Name3-[(1R)-1-[[6-(9-acetyl-3-azaspiro[5.5]undecan-3-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C#N)c3C)c2cc1N1CCC2(CCC(C(C)=O)CC2)CC1
InChIInChI=1S/C32H39N5O2/c1-20-25(19-33)7-6-8-26(20)21(2)34-31-27-17-29(30(39-5)18-28(27)35-23(4)36-31)37-15-13-32(14-16-37)11-9-24(10-12-32)22(3)38/h6-8,17-18,21,24H,9-16H2,1-5H3,(H,34,35,36)/t21-/m1/s1
InChIKeyJDWHFPMSGSOVRF-OAQYLSRUSA-N
XLogP6.67
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.70
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(1R)-1-[[6-(9-acetyl-3-azaspiro[5.5]undecan-3-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile with MolForge

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Related Compounds

3-[(1R)-1-[[7-methoxy-2-methyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 167494679
3-[(1R)-1-[[7-methoxy-2-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 172515640
3-[(1R)-1-[[6-(1-acetyl-4-hydroxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 172515608
3-[(1R)-1-[[6-(1-acetyl-4-methoxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 167494665
methyl 4-[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate
CID 171521520
3-[(1R)-1-[[6-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 172515632
3-[(1R)-1-[[7-methoxy-2-methyl-6-(3-oxo-9-oxa-3λ5-phosphaspiro[5.5]undecan-3-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 172515622
N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine
CID 164568872
N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine
CID 167166071
1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile
CID 166548613
1-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid
CID 171521653
7-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine;bis(N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-7-piperazin-1-ylquinazolin-4-amine)
CID 175443380

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[6-(9-acetyl-3-azaspiro[5.5]undecan-3-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile?
The IUPAC name of 3-[(1R)-1-[[6-(9-acetyl-3-azaspiro[5.5]undecan-3-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile (CID 172515635) is 3-[(1R)-1-[[6-(9-acetyl-3-azaspiro[5.5]undecan-3-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[(1R)-1-[[6-(9-acetyl-3-azaspiro[5.5]undecan-3-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[(1R)-1-[[6-(9-acetyl-3-azaspiro[5.5]undecan-3-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C#N)c3C)c2cc1N1CCC2(CCC(C(C)=O)CC2)CC1.
What is the InChIKey of 3-[(1R)-1-[[6-(9-acetyl-3-azaspiro[5.5]undecan-3-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile?
The InChIKey is JDWHFPMSGSOVRF-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H39N5O2/c1-20-25(19-33)7-6-8-26(20)21(2)34-31-27-17-29(30(39-5)18-28(27)35-23(4)36-31)37-15-13-32(14-16-37)11-9-24(10-12-32)22(3)38/h6-8,17-18,21,24H,9-16H2,1-5H3,(H,34,35,36)/t21-/m1/s1.
What are the key properties of 3-[(1R)-1-[[6-(9-acetyl-3-azaspiro[5.5]undecan-3-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile?
3-[(1R)-1-[[6-(9-acetyl-3-azaspiro[5.5]undecan-3-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile has a molecular weight of 525.70 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[[6-(9-acetyl-3-azaspiro[5.5]undecan-3-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile is sourced from PubChem (CID 172515635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).