4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C30H38N6O — CID 162371031

IUPAC4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4[C@@H]5CC[C@H]4CNC5)C3)c12
InChIInChI=1S/C30H38N6O/c1-20-6-3-7-21-8-4-10-27(28(20)21)35-15-13-25-26(18-35)32-30(37-19-24-9-5-14-34(24)2)33-29(25)36-22-11-12-23(36)17-31-16-22/h3-4,6-8,10,22-24,31H,5,9,11-19H2,1-2H3/t22-,23+,24-/m0/s1
InChIKeyPDTKGMUEAPACDB-VXNXHJTFSA-N
MW498.68 g/mol
LogP3.91
Rot. Bonds5

About 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 162371031) has the molecular formula C30H38N6O and a molecular weight of 498.68 g/mol. Its IUPAC name is 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
PubChem CID162371031
Molecular FormulaC30H38N6O
Molecular Weight498.68 g/mol
Exact Mass498.31
IUPAC Name4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4[C@@H]5CC[C@H]4CNC5)C3)c12
InChIInChI=1S/C30H38N6O/c1-20-6-3-7-21-8-4-10-27(28(20)21)35-15-13-25-26(18-35)32-30(37-19-24-9-5-14-34(24)2)33-29(25)36-22-11-12-23(36)17-31-16-22/h3-4,6-8,10,22-24,31H,5,9,11-19H2,1-2H3/t22-,23+,24-/m0/s1
InChIKeyPDTKGMUEAPACDB-VXNXHJTFSA-N
XLogP3.91
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.68
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The IUPAC name of 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 162371031) is 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The canonical SMILES for 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is Cc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4[C@@H]5CC[C@H]4CNC5)C3)c12.
What is the InChIKey of 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The InChIKey is PDTKGMUEAPACDB-VXNXHJTFSA-N. The full InChI is InChI=1S/C30H38N6O/c1-20-6-3-7-21-8-4-10-27(28(20)21)35-15-13-25-26(18-35)32-30(37-19-24-9-5-14-34(24)2)33-29(25)36-22-11-12-23(36)17-31-16-22/h3-4,6-8,10,22-24,31H,5,9,11-19H2,1-2H3/t22-,23+,24-/m0/s1.
What are the key properties of 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 498.68 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 162371031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).