tert-butyl 4-[[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate

C29H38N6O3 — CID 45487424

IUPACtert-butyl 4-[[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCc1ccc2c(NCc3ccc(NC(=O)C4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc(N(C)C)nc2c1
InChIInChI=1S/C29H38N6O3/c1-19-7-12-23-24(17-19)32-27(34(5)6)33-25(23)30-18-20-8-10-22(11-9-20)31-26(36)21-13-15-35(16-14-21)28(37)38-29(2,3)4/h7-12,17,21H,13-16,18H2,1-6H3,(H,31,36)(H,30,32,33)
InChIKeyPNNFYEIGLOSBJS-UHFFFAOYSA-N
MW518.66 g/mol
LogP5.20
Rot. Bonds6

About tert-butyl 4-[[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 45487424) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID45487424
Molecular FormulaC29H38N6O3
Molecular Weight518.66 g/mol
Exact Mass518.30
IUPAC Nametert-butyl 4-[[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCc1ccc2c(NCc3ccc(NC(=O)C4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc(N(C)C)nc2c1
InChIInChI=1S/C29H38N6O3/c1-19-7-12-23-24(17-19)32-27(34(5)6)33-25(23)30-18-20-8-10-22(11-9-20)31-26(36)21-13-15-35(16-14-21)28(37)38-29(2,3)4/h7-12,17,21H,13-16,18H2,1-6H3,(H,31,36)(H,30,32,33)
InChIKeyPNNFYEIGLOSBJS-UHFFFAOYSA-N
XLogP5.20
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate (CID 45487424) is tert-butyl 4-[[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate is Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc(N(C)C)nc2c1.
What is the InChIKey of tert-butyl 4-[[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is PNNFYEIGLOSBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-19-7-12-23-24(17-19)32-27(34(5)6)33-25(23)30-18-20-8-10-22(11-9-20)31-26(36)21-13-15-35(16-14-21)28(37)38-29(2,3)4/h7-12,17,21H,13-16,18H2,1-6H3,(H,31,36)(H,30,32,33).
What are the key properties of tert-butyl 4-[[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 518.66 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 45487424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).