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

C29H36N4O4 — CID 146389388

IUPACtert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CC(C)C(c1cc(O)cc3ccccc13)C2
InChIInChI=1S/C29H36N4O4/c1-18-14-24-25(17-22(18)23-16-20(34)15-19-8-6-7-9-21(19)23)30-27(36-5)31-26(24)32-10-12-33(13-11-32)28(35)37-29(2,3)4/h6-9,15-16,18,22,34H,10-14,17H2,1-5H3
InChIKeyYJZNYIZEQBOUKW-UHFFFAOYSA-N
MW504.63 g/mol
LogP4.92
Rot. Bonds3

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

tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 146389388) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID146389388
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Nametert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CC(C)C(c1cc(O)cc3ccccc13)C2
InChIInChI=1S/C29H36N4O4/c1-18-14-24-25(17-22(18)23-16-20(34)15-19-8-6-7-9-21(19)23)30-27(36-5)31-26(24)32-10-12-33(13-11-32)28(35)37-29(2,3)4/h6-9,15-16,18,22,34H,10-14,17H2,1-5H3
InChIKeyYJZNYIZEQBOUKW-UHFFFAOYSA-N
XLogP4.92
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6-methyl-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)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate
CID 146389762
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,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
2,2-difluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;1-propan-2-ylpyrrolidine
CID 142595033
tert-butyl 4-(5-bromo-2-methoxy-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 155344815
1-[4-[2-methoxy-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146389624
tert-butyl 4-(2-hydroxynaphthalen-1-yl)piperazine-1-carboxylate
CID 69421037
1-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 146389514
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
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 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
CID 176901250
tert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate
CID 59427561

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate (CID 146389388) is tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate is COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CC(C)C(c1cc(O)cc3ccccc13)C2.
What is the InChIKey of tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is YJZNYIZEQBOUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-18-14-24-25(17-22(18)23-16-20(34)15-19-8-6-7-9-21(19)23)30-27(36-5)31-26(24)32-10-12-33(13-11-32)28(35)37-29(2,3)4/h6-9,15-16,18,22,34H,10-14,17H2,1-5H3.
What are the key properties of tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 504.63 g/mol, XLogP of 4.92, 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)-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146389388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).