tert-butyl 7-[3-cyclopropyl-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

C31H35N5O2 — CID 167037877

IUPACtert-butyl 7-[3-cyclopropyl-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCc1ccc2[nH]ncc2c1-c1c(C2CC2)c(N2CCC3(CN(C(=O)OC(C)(C)C)C3)C2)nc2ccccc12
InChIInChI=1S/C31H35N5O2/c1-19-9-12-24-22(15-32-34-24)25(19)27-21-7-5-6-8-23(21)33-28(26(27)20-10-11-20)35-14-13-31(16-35)17-36(18-31)29(37)38-30(2,3)4/h5-9,12,15,20H,10-11,13-14,16-18H2,1-4H3,(H,32,34)
InChIKeyOCNIWMYCROWLJZ-UHFFFAOYSA-N
MW509.65 g/mol
LogP6.41
Rot. Bonds3

About tert-butyl 7-[3-cyclopropyl-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-[3-cyclopropyl-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 167037877) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is tert-butyl 7-[3-cyclopropyl-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[3-cyclopropyl-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
PubChem CID167037877
Molecular FormulaC31H35N5O2
Molecular Weight509.65 g/mol
Exact Mass509.28
IUPAC Nametert-butyl 7-[3-cyclopropyl-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCc1ccc2[nH]ncc2c1-c1c(C2CC2)c(N2CCC3(CN(C(=O)OC(C)(C)C)C3)C2)nc2ccccc12
InChIInChI=1S/C31H35N5O2/c1-19-9-12-24-22(15-32-34-24)25(19)27-21-7-5-6-8-23(21)33-28(26(27)20-10-11-20)35-14-13-31(16-35)17-36(18-31)29(37)38-30(2,3)4/h5-9,12,15,20H,10-11,13-14,16-18H2,1-4H3,(H,32,34)
InChIKeyOCNIWMYCROWLJZ-UHFFFAOYSA-N
XLogP6.41
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 7-[3-cyano-4-(5-ethyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 167037439
tert-butyl 7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 175930531
tert-butyl 7-[7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 155683680
2-(2,6-diazaspiro[3.4]octan-6-yl)-3-ethenyl-4-(5-methyl-1H-indazol-4-yl)quinoline
CID 167037195
tert-butyl 6-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 155683753
tert-butyl 7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 164731432
(2R,4S)-10-(5-methyl-1H-indazol-4-yl)-8-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-azatricyclo[4.4.0.02,4]deca-1(6),7,9-triene-9-carbonitrile
CID 170548516
tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 139520638
tert-butyl 7-[2-cyano-3-(5-methyl-1H-indazol-4-yl)-5-(pyridin-2-ylmethoxy)phenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 150942225
tert-butyl (5R)-7-[3-(hydroxymethyl)quinolin-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 99713936
(1R,8S)-4-[2-(1-hydroxyprop-2-enyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile
CID 167037505
tert-butyl 4-[6-cyclopropyl-8-methoxy-7-(5-methyl-1H-indazol-4-yl)-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxoquinazolin-4-yl]piperazine-1-carboxylate
CID 155747161

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-cyclopropyl-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 7-[3-cyclopropyl-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 167037877) is tert-butyl 7-[3-cyclopropyl-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[3-cyclopropyl-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[3-cyclopropyl-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is Cc1ccc2[nH]ncc2c1-c1c(C2CC2)c(N2CCC3(CN(C(=O)OC(C)(C)C)C3)C2)nc2ccccc12.
What is the InChIKey of tert-butyl 7-[3-cyclopropyl-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is OCNIWMYCROWLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2/c1-19-9-12-24-22(15-32-34-24)25(19)27-21-7-5-6-8-23(21)33-28(26(27)20-10-11-20)35-14-13-31(16-35)17-36(18-31)29(37)38-30(2,3)4/h5-9,12,15,20H,10-11,13-14,16-18H2,1-4H3,(H,32,34).
What are the key properties of tert-butyl 7-[3-cyclopropyl-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
tert-butyl 7-[3-cyclopropyl-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 509.65 g/mol, XLogP of 6.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-cyclopropyl-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 167037877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).