tert-butyl 3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-oxo-1,2-dihydroinden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C33H44N6O4 — CID 170375344

IUPACtert-butyl 3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-oxo-1,2-dihydroinden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)n1)CCN(C1CC(=O)c3ccccc31)C2
InChIInChI=1S/C33H44N6O4/c1-33(2,3)43-32(41)39-21-11-12-22(39)18-38(17-21)30-26-13-15-37(28-16-29(40)25-10-6-5-9-24(25)28)19-27(26)34-31(35-30)42-20-23-8-7-14-36(23)4/h5-6,9-10,21-23,28H,7-8,11-20H2,1-4H3/t21?,22?,23-,28?/m0/s1
InChIKeyRZUODRZEEQYGQQ-NSFDUMFRSA-N
MW588.75 g/mol
LogP4.22
Rot. Bonds5

About tert-butyl 3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-oxo-1,2-dihydroinden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-oxo-1,2-dihydroinden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170375344) has the molecular formula C33H44N6O4 and a molecular weight of 588.75 g/mol. Its IUPAC name is tert-butyl 3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-oxo-1,2-dihydroinden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-oxo-1,2-dihydroinden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID170375344
Molecular FormulaC33H44N6O4
Molecular Weight588.75 g/mol
Exact Mass588.34
IUPAC Nametert-butyl 3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-oxo-1,2-dihydroinden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)n1)CCN(C1CC(=O)c3ccccc31)C2
InChIInChI=1S/C33H44N6O4/c1-33(2,3)43-32(41)39-21-11-12-22(39)18-38(17-21)30-26-13-15-37(28-16-29(40)25-10-6-5-9-24(25)28)19-27(26)34-31(35-30)42-20-23-8-7-14-36(23)4/h5-6,9-10,21-23,28H,7-8,11-20H2,1-4H3/t21?,22?,23-,28?/m0/s1
InChIKeyRZUODRZEEQYGQQ-NSFDUMFRSA-N
XLogP4.22
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.75
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-oxo-1,2-dihydroinden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1S,5R)-3-[7-(4-bromo-8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223522
tert-butyl 4-[7-benzyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 158570309
tert-butyl (1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170514836
tert-butyl (1R,5S,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223356
tert-butyl (1S,5R,6S)-6-(hydroxymethyl)-3-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223454
tert-butyl (1S,5R)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223345
tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223074
tert-butyl 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[7-benzyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 159548901
tert-butyl 3-[8-methyl-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167546239
tert-butyl (1R,5S)-3-[8-fluoro-7-(6-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164521535
tert-butyl (1R,5S)-3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156645530
tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 138638222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-oxo-1,2-dihydroinden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-oxo-1,2-dihydroinden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170375344) is tert-butyl 3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-oxo-1,2-dihydroinden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-oxo-1,2-dihydroinden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-oxo-1,2-dihydroinden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CN1CCC[C@H]1COc1nc2c(c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)n1)CCN(C1CC(=O)c3ccccc31)C2.
What is the InChIKey of tert-butyl 3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-oxo-1,2-dihydroinden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RZUODRZEEQYGQQ-NSFDUMFRSA-N. The full InChI is InChI=1S/C33H44N6O4/c1-33(2,3)43-32(41)39-21-11-12-22(39)18-38(17-21)30-26-13-15-37(28-16-29(40)25-10-6-5-9-24(25)28)19-27(26)34-31(35-30)42-20-23-8-7-14-36(23)4/h5-6,9-10,21-23,28H,7-8,11-20H2,1-4H3/t21?,22?,23-,28?/m0/s1.
What are the key properties of tert-butyl 3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-oxo-1,2-dihydroinden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-oxo-1,2-dihydroinden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 588.75 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-oxo-1,2-dihydroinden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170375344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).