tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxoquinazolin-3-yl]propyl]-N-methylcarbamate

C36H39ClN4O5 — CID 118573787

IUPACtert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxoquinazolin-3-yl]propyl]-N-methylcarbamate
SMILESCN(CCCn1c([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C2CC2)nc2cccc(Cl)c2c1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C36H39ClN4O5/c1-36(2,3)46-35(44)40(4)19-10-20-41-32(38-29-16-9-15-28(37)30(29)33(41)42)31(22-17-18-22)39-34(43)45-21-27-25-13-7-5-11-23(25)24-12-6-8-14-26(24)27/h5-9,11-16,22,27,31H,10,17-21H2,1-4H3,(H,39,43)/t31-/m0/s1
InChIKeyNEUWWLIJRSLAIK-HKBQPEDESA-N
MW643.18 g/mol
LogP7.30
Rot. Bonds9

About tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxoquinazolin-3-yl]propyl]-N-methylcarbamate

tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxoquinazolin-3-yl]propyl]-N-methylcarbamate (PubChem CID 118573787) has the molecular formula C36H39ClN4O5 and a molecular weight of 643.18 g/mol. Its IUPAC name is tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxoquinazolin-3-yl]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxoquinazolin-3-yl]propyl]-N-methylcarbamate
PubChem CID118573787
Molecular FormulaC36H39ClN4O5
Molecular Weight643.18 g/mol
Exact Mass642.26
IUPAC Nametert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxoquinazolin-3-yl]propyl]-N-methylcarbamate
SMILESCN(CCCn1c([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C2CC2)nc2cccc(Cl)c2c1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C36H39ClN4O5/c1-36(2,3)46-35(44)40(4)19-10-20-41-32(38-29-16-9-15-28(37)30(29)33(41)42)31(22-17-18-22)39-34(43)45-21-27-25-13-7-5-11-23(25)24-12-6-8-14-26(24)27/h5-9,11-16,22,27,31H,10,17-21H2,1-4H3,(H,39,43)/t31-/m0/s1
InChIKeyNEUWWLIJRSLAIK-HKBQPEDESA-N
XLogP7.30
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.18
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]butylcarbamic acid
CID 118573671
tert-butyl 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate
CID 118572237
tert-butyl N-[(1S)-1-[5-chloro-3-[2-(dimethylamino)ethyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 154441345
9H-fluoren-9-ylmethyl N-[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)ethyl]carbamate
CID 154441168
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 N-[3-[5-chloro-2-[(S)-cyclopropyl-(pyrido[3,2-d]pyrimidin-4-ylamino)methyl]-4-oxoquinazolin-3-yl]propyl]carbamate
CID 154441418
tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 123348346
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-tritylsulfanylhexyl]-N-methylcarbamate
CID 167540455
tert-butyl N-[3-[5-chloro-2-[(1S)-1-[(3,5-diamino-6-bromopyrazine-2-carbonyl)amino]ethyl]-4-oxoquinazolin-3-yl]propyl]carbamate
CID 118584118
tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572397
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
4-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]butanenitrile;3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propanenitrile
CID 118576464

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxoquinazolin-3-yl]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxoquinazolin-3-yl]propyl]-N-methylcarbamate (CID 118573787) is tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxoquinazolin-3-yl]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxoquinazolin-3-yl]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxoquinazolin-3-yl]propyl]-N-methylcarbamate is CN(CCCn1c([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C2CC2)nc2cccc(Cl)c2c1=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxoquinazolin-3-yl]propyl]-N-methylcarbamate?
The InChIKey is NEUWWLIJRSLAIK-HKBQPEDESA-N. The full InChI is InChI=1S/C36H39ClN4O5/c1-36(2,3)46-35(44)40(4)19-10-20-41-32(38-29-16-9-15-28(37)30(29)33(41)42)31(22-17-18-22)39-34(43)45-21-27-25-13-7-5-11-23(25)24-12-6-8-14-26(24)27/h5-9,11-16,22,27,31H,10,17-21H2,1-4H3,(H,39,43)/t31-/m0/s1.
What are the key properties of tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxoquinazolin-3-yl]propyl]-N-methylcarbamate?
tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxoquinazolin-3-yl]propyl]-N-methylcarbamate has a molecular weight of 643.18 g/mol, XLogP of 7.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxoquinazolin-3-yl]propyl]-N-methylcarbamate is sourced from PubChem (CID 118573787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).