benzyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinazolin-7-yl]piperazine-1-carboxylate

C30H37N5O4 — CID 172508951

IUPACbenzyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinazolin-7-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncnc3cc(N4CCN(C(=O)OCc5ccccc5)CC4)ccc23)CC1
InChIInChI=1S/C30H37N5O4/c1-30(2,3)39-29(37)34-13-11-23(12-14-34)27-25-10-9-24(19-26(25)31-21-32-27)33-15-17-35(18-16-33)28(36)38-20-22-7-5-4-6-8-22/h4-10,19,21,23H,11-18,20H2,1-3H3
InChIKeyLNXLITRCTXOIPA-UHFFFAOYSA-N
MW531.66 g/mol
LogP5.20
Rot. Bonds4

About benzyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinazolin-7-yl]piperazine-1-carboxylate

benzyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinazolin-7-yl]piperazine-1-carboxylate (PubChem CID 172508951) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is benzyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinazolin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinazolin-7-yl]piperazine-1-carboxylate
PubChem CID172508951
Molecular FormulaC30H37N5O4
Molecular Weight531.66 g/mol
Exact Mass531.28
IUPAC Namebenzyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinazolin-7-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncnc3cc(N4CCN(C(=O)OCc5ccccc5)CC4)ccc23)CC1
InChIInChI=1S/C30H37N5O4/c1-30(2,3)39-29(37)34-13-11-23(12-14-34)27-25-10-9-24(19-26(25)31-21-32-27)33-15-17-35(18-16-33)28(36)38-20-22-7-5-4-6-8-22/h4-10,19,21,23H,11-18,20H2,1-3H3
InChIKeyLNXLITRCTXOIPA-UHFFFAOYSA-N
XLogP5.20
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinazolin-7-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-1-en-2-yl 4-[7-(azetidin-1-yl)quinazolin-4-yl]piperidine-1-carboxylate
CID 89011794
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
4-[7-[4-(2-methoxyethyl)piperazin-1-yl]quinazolin-4-yl]piperidine-1-carboxylic acid
CID 69260554
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid
CID 165498809
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
benzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 162494860
[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid
CID 171809812
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
tert-butyl 3-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate
CID 127239703

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinazolin-7-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinazolin-7-yl]piperazine-1-carboxylate (CID 172508951) is benzyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinazolin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinazolin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinazolin-7-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ncnc3cc(N4CCN(C(=O)OCc5ccccc5)CC4)ccc23)CC1.
What is the InChIKey of benzyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinazolin-7-yl]piperazine-1-carboxylate?
The InChIKey is LNXLITRCTXOIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4/c1-30(2,3)39-29(37)34-13-11-23(12-14-34)27-25-10-9-24(19-26(25)31-21-32-27)33-15-17-35(18-16-33)28(36)38-20-22-7-5-4-6-8-22/h4-10,19,21,23H,11-18,20H2,1-3H3.
What are the key properties of benzyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinazolin-7-yl]piperazine-1-carboxylate?
benzyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinazolin-7-yl]piperazine-1-carboxylate has a molecular weight of 531.66 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinazolin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 172508951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).