6-(cyclopropanecarbonylamino)-4-[[(4S)-4-ethyl-5-methyl-3-[1-[[6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexane-5-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide

C36H39N11O4 — CID 177348148

IUPAC6-(cyclopropanecarbonylamino)-4-[[(4S)-4-ethyl-5-methyl-3-[1-[[6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexane-5-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide
SMILESCC[C@H]1c2c(cnn2C2CN(Cc3cccc(C(=O)N4CC5OC[C@H]54)n3)C2)-c2cccc(Nc3cc(NC(=O)C4CC4)nnc3C(N)=O)c2N1C
InChIInChI=1S/C36H39N11O4/c1-3-27-33-23(13-38-47(33)21-15-45(16-21)14-20-6-4-9-25(39-20)36(50)46-17-29-28(46)18-51-29)22-7-5-8-24(32(22)44(27)2)40-26-12-30(41-35(49)19-10-11-19)42-43-31(26)34(37)48/h4-9,12-13,19,21,27-29H,3,10-11,14-18H2,1-2H3,(H2,37,48)(H2,40,41,42,49)/t27-,28+,29?/m0/s1
InChIKeyUPQPSCLUONXECY-POZJPKTBSA-N
MW689.78 g/mol
LogP3.11
Rot. Bonds10

About 6-(cyclopropanecarbonylamino)-4-[[(4S)-4-ethyl-5-methyl-3-[1-[[6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexane-5-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide

6-(cyclopropanecarbonylamino)-4-[[(4S)-4-ethyl-5-methyl-3-[1-[[6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexane-5-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide (PubChem CID 177348148) has the molecular formula C36H39N11O4 and a molecular weight of 689.78 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-[[(4S)-4-ethyl-5-methyl-3-[1-[[6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexane-5-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-(cyclopropanecarbonylamino)-4-[[(4S)-4-ethyl-5-methyl-3-[1-[[6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexane-5-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide
PubChem CID177348148
Molecular FormulaC36H39N11O4
Molecular Weight689.78 g/mol
Exact Mass689.32
IUPAC Name6-(cyclopropanecarbonylamino)-4-[[(4S)-4-ethyl-5-methyl-3-[1-[[6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexane-5-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide
SMILESCC[C@H]1c2c(cnn2C2CN(Cc3cccc(C(=O)N4CC5OC[C@H]54)n3)C2)-c2cccc(Nc3cc(NC(=O)C4CC4)nnc3C(N)=O)c2N1C
InChIInChI=1S/C36H39N11O4/c1-3-27-33-23(13-38-47(33)21-15-45(16-21)14-20-6-4-9-25(39-20)36(50)46-17-29-28(46)18-51-29)22-7-5-8-24(32(22)44(27)2)40-26-12-30(41-35(49)19-10-11-19)42-43-31(26)34(37)48/h4-9,12-13,19,21,27-29H,3,10-11,14-18H2,1-2H3,(H2,37,48)(H2,40,41,42,49)/t27-,28+,29?/m0/s1
InChIKeyUPQPSCLUONXECY-POZJPKTBSA-N
XLogP3.11
TPSA176.73 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.78
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 6-(cyclopropanecarbonylamino)-4-[[(4S)-4-ethyl-5-methyl-3-[1-[[6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexane-5-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide with MolForge

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Related Compounds

4-[[(4S)-3-[1-[[6-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-cyclopropylpyridazine-3-carboxamide
CID 177347525
6-(cyclopropanecarbonylamino)-N-cyclopropyl-4-[[(4R)-4-ethyl-3-[1-[[6-(3-fluoroazetidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide
CID 177346723
4-[[(4R)-3-[1-[[6-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-cyclopropylpyridazine-3-carboxamide
CID 177346837
6-(cyclopropanecarbonylamino)-4-[[4,5-dimethyl-3-[1-[[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide
CID 177346697
6-(cyclopropanecarbonylamino)-N-cyclopropyl-4-[[3-[1-[[6-(dimethylcarbamoyl)-2-pyridinyl]methyl]piperidin-4-yl]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide
CID 177346860
6-(cyclopropanecarbonylamino)-N-cyclopropyl-4-[[(4S)-3-[1-[6-(dimethylcarbamoyl)pyridine-2-carbonyl]azetidin-3-yl]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide
CID 177346960
6-(cyclopropanecarbonylamino)-N-cyclopropyl-4-[[4-ethyl-5-methyl-3-[1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide
CID 177347117
6-[[3-[6-[[2-(cyclopropanecarbonylamino)-5-oxo-6H-1,6-naphthyridin-4-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-N-ethylpyridine-2-carboxamide
CID 177347198
6-(cyclopropanecarbonylamino)-N-methyl-4-[[5-methyl-3-[1-[[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide
CID 177346641
6-(cyclopropanecarbonylamino)-N-methyl-4-[[3-[1-[[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-chromeno[4,3-d]pyrazol-6-yl]amino]pyridazine-3-carboxamide
CID 177347745
CID 177347911
CID 177347911
[6-[[3-[6-[[(1E,3Z)-1,4-diamino-1,4-dicyclopropylbuta-1,3-dien-2-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-(3-methoxyazetidin-1-yl)methanone;formamide
CID 177347589

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-4-[[(4S)-4-ethyl-5-methyl-3-[1-[[6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexane-5-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide?
The IUPAC name of 6-(cyclopropanecarbonylamino)-4-[[(4S)-4-ethyl-5-methyl-3-[1-[[6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexane-5-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide (CID 177348148) is 6-(cyclopropanecarbonylamino)-4-[[(4S)-4-ethyl-5-methyl-3-[1-[[6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexane-5-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide.
What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-[[(4S)-4-ethyl-5-methyl-3-[1-[[6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexane-5-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide?
The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-[[(4S)-4-ethyl-5-methyl-3-[1-[[6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexane-5-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide is CC[C@H]1c2c(cnn2C2CN(Cc3cccc(C(=O)N4CC5OC[C@H]54)n3)C2)-c2cccc(Nc3cc(NC(=O)C4CC4)nnc3C(N)=O)c2N1C.
What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-[[(4S)-4-ethyl-5-methyl-3-[1-[[6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexane-5-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide?
The InChIKey is UPQPSCLUONXECY-POZJPKTBSA-N. The full InChI is InChI=1S/C36H39N11O4/c1-3-27-33-23(13-38-47(33)21-15-45(16-21)14-20-6-4-9-25(39-20)36(50)46-17-29-28(46)18-51-29)22-7-5-8-24(32(22)44(27)2)40-26-12-30(41-35(49)19-10-11-19)42-43-31(26)34(37)48/h4-9,12-13,19,21,27-29H,3,10-11,14-18H2,1-2H3,(H2,37,48)(H2,40,41,42,49)/t27-,28+,29?/m0/s1.
What are the key properties of 6-(cyclopropanecarbonylamino)-4-[[(4S)-4-ethyl-5-methyl-3-[1-[[6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexane-5-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide?
6-(cyclopropanecarbonylamino)-4-[[(4S)-4-ethyl-5-methyl-3-[1-[[6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexane-5-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide has a molecular weight of 689.78 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropanecarbonylamino)-4-[[(4S)-4-ethyl-5-methyl-3-[1-[[6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexane-5-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide is sourced from PubChem (CID 177348148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).