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

C35H45N7O4 — CID 155747161

IUPACtert-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
SMILESCOc1c(-c2c(C)ccc3[nH]ncc23)c(C2CC2)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(=O)n(C[C@@H]3CCCN3C)c12
InChIInChI=1S/C35H45N7O4/c1-21-9-12-27-26(19-36-38-27)28(21)29-24(22-10-11-22)18-25-30(31(29)45-6)42(20-23-8-7-13-39(23)5)33(43)37-32(25)40-14-16-41(17-15-40)34(44)46-35(2,3)4/h9,12,18-19,22-23H,7-8,10-11,13-17,20H2,1-6H3,(H,36,38)/t23-/m0/s1
InChIKeyDFWUQUWHEQBLHS-QHCPKHFHSA-N
MW627.79 g/mol
LogP5.29
Rot. Bonds6

About 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

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 (PubChem CID 155747161) has the molecular formula C35H45N7O4 and a molecular weight of 627.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID155747161
Molecular FormulaC35H45N7O4
Molecular Weight627.79 g/mol
Exact Mass627.35
IUPAC Nametert-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
SMILESCOc1c(-c2c(C)ccc3[nH]ncc23)c(C2CC2)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(=O)n(C[C@@H]3CCCN3C)c12
InChIInChI=1S/C35H45N7O4/c1-21-9-12-27-26(19-36-38-27)28(21)29-24(22-10-11-22)18-25-30(31(29)45-6)42(20-23-8-7-13-39(23)5)33(43)37-32(25)40-14-16-41(17-15-40)34(44)46-35(2,3)4/h9,12,18-19,22-23H,7-8,10-11,13-17,20H2,1-6H3,(H,36,38)/t23-/m0/s1
InChIKeyDFWUQUWHEQBLHS-QHCPKHFHSA-N
XLogP5.29
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.79
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 122602067
tert-butyl 4-[6-chloro-8-cyclopropyloxy-2-[4-(dimethylamino)piperidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 156640258
tert-butyl 4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 131965149
1-[7-[6-cyclopropyl-2-[9-(2-methoxyethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 156546431
1-[4-[8-cyclopropyloxy-6-(methylamino)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 166028411
1-[7-[6-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]oxy]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 166567372
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
1-[7-[6-cyclopropyl-2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 156546596
1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 156546108
1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 139520961
1-[7-[8-cyclobutyloxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 139520704

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(-c2c(C)ccc3[nH]ncc23)c(C2CC2)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(=O)n(C[C@@H]3CCCN3C)c12.
What is the InChIKey of 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?
The InChIKey is DFWUQUWHEQBLHS-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H45N7O4/c1-21-9-12-27-26(19-36-38-27)28(21)29-24(22-10-11-22)18-25-30(31(29)45-6)42(20-23-8-7-13-39(23)5)33(43)37-32(25)40-14-16-41(17-15-40)34(44)46-35(2,3)4/h9,12,18-19,22-23H,7-8,10-11,13-17,20H2,1-6H3,(H,36,38)/t23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 627.79 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155747161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).