tert-butyl (2R,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-methylpiperidine-1-carboxylate

C35H38ClF2N7O2 — CID 166803662

IUPACtert-butyl (2R,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-methylpiperidine-1-carboxylate
SMILESC[C@@H]1C[C@@H](n2ncc3c(N4CC(N(C)C)C4)nc4c(F)c(-c5ccc(F)c6cccnc56)c(Cl)cc4c32)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H38ClF2N7O2/c1-19-14-20(11-13-44(19)34(46)47-35(2,3)4)45-32-24-15-26(36)28(23-9-10-27(37)22-8-7-12-39-30(22)23)29(38)31(24)41-33(25(32)16-40-45)43-17-21(18-43)42(5)6/h7-10,12,15-16,19-21H,11,13-14,17-18H2,1-6H3/t19-,20+/m1/s1
InChIKeyPURQSOWOCJTPHX-UXHICEINSA-N
MW662.19 g/mol
LogP7.44
Rot. Bonds4

About tert-butyl (2R,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-methylpiperidine-1-carboxylate

tert-butyl (2R,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-methylpiperidine-1-carboxylate (PubChem CID 166803662) has the molecular formula C35H38ClF2N7O2 and a molecular weight of 662.19 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-methylpiperidine-1-carboxylate
PubChem CID166803662
Molecular FormulaC35H38ClF2N7O2
Molecular Weight662.19 g/mol
Exact Mass661.27
IUPAC Nametert-butyl (2R,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-methylpiperidine-1-carboxylate
SMILESC[C@@H]1C[C@@H](n2ncc3c(N4CC(N(C)C)C4)nc4c(F)c(-c5ccc(F)c6cccnc56)c(Cl)cc4c32)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H38ClF2N7O2/c1-19-14-20(11-13-44(19)34(46)47-35(2,3)4)45-32-24-15-26(36)28(23-9-10-27(37)22-8-7-12-39-30(22)23)29(38)31(24)41-33(25(32)16-40-45)43-17-21(18-43)42(5)6/h7-10,12,15-16,19-21H,11,13-14,17-18H2,1-6H3/t19-,20+/m1/s1
InChIKeyPURQSOWOCJTPHX-UXHICEINSA-N
XLogP7.44
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.19
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-(2-hydroxyethyl)piperidine-1-carboxylate
CID 156892364
2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
CID 156892212
(E)-1-[4-[8-chloro-7-(2-chloro-3-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 166803666
tert-butyl (5R)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170095664
2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]acetonitrile
CID 158685695
2-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-quinolin-8-ylimidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
CID 162462990
tert-butyl (1S,5R)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-2-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175961427
tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 178152551
4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidine-2-carbonitrile
CID 162462937
tert-butyl (1R,5S)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175961471
tert-butyl N-[1-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]iminothian-4-yl]carbamate
CID 170387409
tert-butyl (2R)-4-[6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]-2-methylpiperazine-1-carboxylate
CID 157023123

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-methylpiperidine-1-carboxylate (CID 166803662) is tert-butyl (2R,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-methylpiperidine-1-carboxylate is C[C@@H]1C[C@@H](n2ncc3c(N4CC(N(C)C)C4)nc4c(F)c(-c5ccc(F)c6cccnc56)c(Cl)cc4c32)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-methylpiperidine-1-carboxylate?
The InChIKey is PURQSOWOCJTPHX-UXHICEINSA-N. The full InChI is InChI=1S/C35H38ClF2N7O2/c1-19-14-20(11-13-44(19)34(46)47-35(2,3)4)45-32-24-15-26(36)28(23-9-10-27(37)22-8-7-12-39-30(22)23)29(38)31(24)41-33(25(32)16-40-45)43-17-21(18-43)42(5)6/h7-10,12,15-16,19-21H,11,13-14,17-18H2,1-6H3/t19-,20+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-methylpiperidine-1-carboxylate?
tert-butyl (2R,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-methylpiperidine-1-carboxylate has a molecular weight of 662.19 g/mol, XLogP of 7.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 166803662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).