tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate

C36H38ClN5O5 — CID 118572397

IUPACtert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(n2c(C3CCCN3C(=O)OCC3c4ccccc4-c4ccccc43)nc3cccc(Cl)c3c2=O)CC1
InChIInChI=1S/C36H38ClN5O5/c1-36(2,3)47-34(44)39-18-20-40(21-19-39)42-32(38-29-15-8-14-28(37)31(29)33(42)43)30-16-9-17-41(30)35(45)46-22-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h4-8,10-15,27,30H,9,16-22H2,1-3H3
InChIKeyRBBRNTWVZJQTGE-UHFFFAOYSA-N
MW656.18 g/mol
LogP6.32
Rot. Bonds4

About tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate (PubChem CID 118572397) has the molecular formula C36H38ClN5O5 and a molecular weight of 656.18 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
PubChem CID118572397
Molecular FormulaC36H38ClN5O5
Molecular Weight656.18 g/mol
Exact Mass655.26
IUPAC Nametert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(n2c(C3CCCN3C(=O)OCC3c4ccccc4-c4ccccc43)nc3cccc(Cl)c3c2=O)CC1
InChIInChI=1S/C36H38ClN5O5/c1-36(2,3)47-34(44)39-18-20-40(21-19-39)42-32(38-29-15-8-14-28(37)31(29)33(42)43)30-16-9-17-41(30)35(45)46-22-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h4-8,10-15,27,30H,9,16-22H2,1-3H3
InChIKeyRBBRNTWVZJQTGE-UHFFFAOYSA-N
XLogP6.32
TPSA97.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.18
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-(1-aminopropyl)-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572146
tert-butyl 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate
CID 118572237
tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)azetidine-1-carboxylate
CID 134305806
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
tert-butyl 4-[5-chloro-2-[cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572426
tert-butyl 4-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
CID 118578181
tert-butyl 4-[5-chloro-2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572345
tert-butyl 4-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572244
tert-butyl 2-[(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-2-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 167439525
tert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate
CID 118574036
1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-2-carboxylic acid
CID 2756149
3-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-4-carboxylic acid
CID 17040140

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate (CID 118572397) is tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(n2c(C3CCCN3C(=O)OCC3c4ccccc4-c4ccccc43)nc3cccc(Cl)c3c2=O)CC1.
What is the InChIKey of tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?
The InChIKey is RBBRNTWVZJQTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN5O5/c1-36(2,3)47-34(44)39-18-20-40(21-19-39)42-32(38-29-15-8-14-28(37)31(29)33(42)43)30-16-9-17-41(30)35(45)46-22-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h4-8,10-15,27,30H,9,16-22H2,1-3H3.
What are the key properties of tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate has a molecular weight of 656.18 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118572397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).