tert-butyl 2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamoyloxy]-7-azaspiro[3.5]nonane-7-carboxylate

C30H35FN4O4 — CID 176695601

IUPACtert-butyl 2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamoyloxy]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCc1cc(C)c(-c2cc3cc(NC(=O)OC4CC5(CCN(C(=O)OC(C)(C)C)CC5)C4)ncc3cc2F)cn1
InChIInChI=1S/C30H35FN4O4/c1-18-10-19(2)32-17-24(18)23-11-20-13-26(33-16-21(20)12-25(23)31)34-27(36)38-22-14-30(15-22)6-8-35(9-7-30)28(37)39-29(3,4)5/h10-13,16-17,22H,6-9,14-15H2,1-5H3,(H,33,34,36)
InChIKeyHLLXKSPPZMHWJB-UHFFFAOYSA-N
MW534.63 g/mol
LogP6.78
Rot. Bonds3

About tert-butyl 2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamoyloxy]-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamoyloxy]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 176695601) has the molecular formula C30H35FN4O4 and a molecular weight of 534.63 g/mol. Its IUPAC name is tert-butyl 2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamoyloxy]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamoyloxy]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID176695601
Molecular FormulaC30H35FN4O4
Molecular Weight534.63 g/mol
Exact Mass534.26
IUPAC Nametert-butyl 2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamoyloxy]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCc1cc(C)c(-c2cc3cc(NC(=O)OC4CC5(CCN(C(=O)OC(C)(C)C)CC5)C4)ncc3cc2F)cn1
InChIInChI=1S/C30H35FN4O4/c1-18-10-19(2)32-17-24(18)23-11-20-13-26(33-16-21(20)12-25(23)31)34-27(36)38-22-14-30(15-22)6-8-35(9-7-30)28(37)39-29(3,4)5/h10-13,16-17,22H,6-9,14-15H2,1-5H3,(H,33,34,36)
InChIKeyHLLXKSPPZMHWJB-UHFFFAOYSA-N
XLogP6.78
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamoyloxy]-7-azaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-fluoro-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidine-1-carboxylate
CID 176695618
tert-butyl 7-[7-fluoro-3-[[(1S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 176694952
7-azaspiro[3.5]nonan-2-yl N-[7-chloro-6-(4,6-dimethyl-3-pyridinyl)-8-methylisoquinolin-3-yl]carbamate
CID 176695652
tert-butyl 7-[8-chloro-7-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 146463610
7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
CID 146463596
7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
CID 146463856
tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 146463498
tert-butyl 7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 146463402
tert-butyl 2-[(4-amino-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)amino]-7-azaspiro[3.5]nonane-7-carboxylate
CID 176671261
tert-butyl 2-(5-fluoro-6-methyl-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 156864585
tert-butyl 2-(5-bromo-6-fluoropyrrolo[2,3-b]pyridin-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 176563747
2-(7-azaspiro[3.5]nonan-2-yloxy)-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]acetamide
CID 176695533

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamoyloxy]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamoyloxy]-7-azaspiro[3.5]nonane-7-carboxylate (CID 176695601) is tert-butyl 2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamoyloxy]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamoyloxy]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamoyloxy]-7-azaspiro[3.5]nonane-7-carboxylate is Cc1cc(C)c(-c2cc3cc(NC(=O)OC4CC5(CCN(C(=O)OC(C)(C)C)CC5)C4)ncc3cc2F)cn1.
What is the InChIKey of tert-butyl 2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamoyloxy]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is HLLXKSPPZMHWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O4/c1-18-10-19(2)32-17-24(18)23-11-20-13-26(33-16-21(20)12-25(23)31)34-27(36)38-22-14-30(15-22)6-8-35(9-7-30)28(37)39-29(3,4)5/h10-13,16-17,22H,6-9,14-15H2,1-5H3,(H,33,34,36).
What are the key properties of tert-butyl 2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamoyloxy]-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamoyloxy]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 534.63 g/mol, XLogP of 6.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamoyloxy]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 176695601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).