tert-butyl (3S,5S)-3,5-dimethyl-4-[6-methyl-7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate

C32H42N4O2S — CID 170213224

IUPACtert-butyl (3S,5S)-3,5-dimethyl-4-[6-methyl-7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCSc1nc2c(c(N3[C@@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]3C)n1)CC(C)C(c1cc(C)cc3ccccc13)C2
InChIInChI=1S/C32H42N4O2S/c1-19-13-23-11-9-10-12-24(23)26(14-19)25-16-28-27(15-20(25)2)29(34-30(33-28)39-8)36-21(3)17-35(18-22(36)4)31(37)38-32(5,6)7/h9-14,20-22,25H,15-18H2,1-8H3/t20?,21-,22-,25?/m0/s1
InChIKeyYDSWEKFXDDUZRV-NFJKTXFASA-N
MW546.78 g/mol
LogP7.01
Rot. Bonds3

About tert-butyl (3S,5S)-3,5-dimethyl-4-[6-methyl-7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate

tert-butyl (3S,5S)-3,5-dimethyl-4-[6-methyl-7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 170213224) has the molecular formula C32H42N4O2S and a molecular weight of 546.78 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3,5-dimethyl-4-[6-methyl-7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-3,5-dimethyl-4-[6-methyl-7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID170213224
Molecular FormulaC32H42N4O2S
Molecular Weight546.78 g/mol
Exact Mass546.30
IUPAC Nametert-butyl (3S,5S)-3,5-dimethyl-4-[6-methyl-7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCSc1nc2c(c(N3[C@@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]3C)n1)CC(C)C(c1cc(C)cc3ccccc13)C2
InChIInChI=1S/C32H42N4O2S/c1-19-13-23-11-9-10-12-24(23)26(14-19)25-16-28-27(15-20(25)2)29(34-30(33-28)39-8)36-21(3)17-35(18-22(36)4)31(37)38-32(5,6)7/h9-14,20-22,25H,15-18H2,1-8H3/t20?,21-,22-,25?/m0/s1
InChIKeyYDSWEKFXDDUZRV-NFJKTXFASA-N
XLogP7.01
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.78
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S,5S)-3,5-dimethyl-4-[6-methyl-7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146389490
tert-butyl (3S)-3-methyl-4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate
CID 170213162
tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate
CID 146389388
tert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146389347
tert-butyl 3,5-dimethyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 59406986
tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 175627860
tert-butyl (3R)-3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate
CID 170704236
tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146389669
ethyl 4-methyl-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 168654694
tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate
CID 171770663
tert-butyl 4-(5-cyclopropylpyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate
CID 172678363
tert-butyl 4-(6-methylnaphthalen-1-yl)piperidine-1-carboxylate;4-(6-methylnaphthalen-1-yl)piperidine;hydrochloride
CID 161199294

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-3,5-dimethyl-4-[6-methyl-7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-3,5-dimethyl-4-[6-methyl-7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate (CID 170213224) is tert-butyl (3S,5S)-3,5-dimethyl-4-[6-methyl-7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-3,5-dimethyl-4-[6-methyl-7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-3,5-dimethyl-4-[6-methyl-7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate is CSc1nc2c(c(N3[C@@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]3C)n1)CC(C)C(c1cc(C)cc3ccccc13)C2.
What is the InChIKey of tert-butyl (3S,5S)-3,5-dimethyl-4-[6-methyl-7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is YDSWEKFXDDUZRV-NFJKTXFASA-N. The full InChI is InChI=1S/C32H42N4O2S/c1-19-13-23-11-9-10-12-24(23)26(14-19)25-16-28-27(15-20(25)2)29(34-30(33-28)39-8)36-21(3)17-35(18-22(36)4)31(37)38-32(5,6)7/h9-14,20-22,25H,15-18H2,1-8H3/t20?,21-,22-,25?/m0/s1.
What are the key properties of tert-butyl (3S,5S)-3,5-dimethyl-4-[6-methyl-7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl (3S,5S)-3,5-dimethyl-4-[6-methyl-7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 546.78 g/mol, XLogP of 7.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-3,5-dimethyl-4-[6-methyl-7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 170213224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).