tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate

C30H38N4O3S — CID 146389490

IUPACtert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3C)n1)CC(C)C(c1cc(O)cc3ccccc13)C2
InChIInChI=1S/C30H38N4O3S/c1-18-13-25-26(16-23(18)24-15-21(35)14-20-9-7-8-10-22(20)24)31-28(38-6)32-27(25)34-12-11-33(17-19(34)2)29(36)37-30(3,4)5/h7-10,14-15,18-19,23,35H,11-13,16-17H2,1-6H3
InChIKeyRTLFGXKPTUAOPF-UHFFFAOYSA-N
MW534.73 g/mol
LogP6.02
Rot. Bonds3

About tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 146389490) has the molecular formula C30H38N4O3S and a molecular weight of 534.73 g/mol. Its IUPAC name is tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID146389490
Molecular FormulaC30H38N4O3S
Molecular Weight534.73 g/mol
Exact Mass534.27
IUPAC Nametert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3C)n1)CC(C)C(c1cc(O)cc3ccccc13)C2
InChIInChI=1S/C30H38N4O3S/c1-18-13-25-26(16-23(18)24-15-21(35)14-20-9-7-8-10-22(20)24)31-28(38-6)32-27(25)34-12-11-33(17-19(34)2)29(36)37-30(3,4)5/h7-10,14-15,18-19,23,35H,11-13,16-17H2,1-6H3
InChIKeyRTLFGXKPTUAOPF-UHFFFAOYSA-N
XLogP6.02
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.73
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
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 (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 4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate
CID 146389762
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
4-[(6R,7R)-4-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol
CID 146389500
tert-butyl (3S)-4-(8-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-methylpiperazine-1-carboxylate
CID 140783558
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
(4S)-4-[[(7S)-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one
CID 146380190

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is CSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3C)n1)CC(C)C(c1cc(O)cc3ccccc13)C2.
What is the InChIKey of tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is RTLFGXKPTUAOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O3S/c1-18-13-25-26(16-23(18)24-15-21(35)14-20-9-7-8-10-22(20)24)31-28(38-6)32-27(25)34-12-11-33(17-19(34)2)29(36)37-30(3,4)5/h7-10,14-15,18-19,23,35H,11-13,16-17H2,1-6H3.
What are the key properties of tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 534.73 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146389490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).