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

C30H36N6O — CID 162393515

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6H-pyrido[3,4-d]pyrimidine
SMILESCc1cccc2cccc(N3C=c4nc(OC[C@@H]5CCCN5C)nc(N5C[C@H]6CC[C@@H](C5)N6)c4=CC3)c12
InChIInChI=1S/C30H36N6O/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)36-16-22-11-12-23(17-36)31-22/h3-4,6-8,10,13,18,22-24,31H,5,9,11-12,14-17,19H2,1-2H3/t22-,23+,24-/m0/s1
InChIKeyZAYZBIUPIJXIKC-VXNXHJTFSA-N
MW496.66 g/mol
LogP2.39
Rot. Bonds5

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

4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6H-pyrido[3,4-d]pyrimidine (PubChem CID 162393515) has the molecular formula C30H36N6O and a molecular weight of 496.66 g/mol. Its IUPAC name is 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6H-pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6H-pyrido[3,4-d]pyrimidine
PubChem CID162393515
Molecular FormulaC30H36N6O
Molecular Weight496.66 g/mol
Exact Mass496.30
IUPAC Name4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6H-pyrido[3,4-d]pyrimidine
SMILESCc1cccc2cccc(N3C=c4nc(OC[C@@H]5CCCN5C)nc(N5C[C@H]6CC[C@@H](C5)N6)c4=CC3)c12
InChIInChI=1S/C30H36N6O/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)36-16-22-11-12-23(17-36)31-22/h3-4,6-8,10,13,18,22-24,31H,5,9,11-12,14-17,19H2,1-2H3/t22-,23+,24-/m0/s1
InChIKeyZAYZBIUPIJXIKC-VXNXHJTFSA-N
XLogP2.39
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6H-pyrido[3,4-d]pyrimidine?
The IUPAC name of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6H-pyrido[3,4-d]pyrimidine (CID 162393515) is 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6H-pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6H-pyrido[3,4-d]pyrimidine?
The canonical SMILES for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6H-pyrido[3,4-d]pyrimidine is Cc1cccc2cccc(N3C=c4nc(OC[C@@H]5CCCN5C)nc(N5C[C@H]6CC[C@@H](C5)N6)c4=CC3)c12.
What is the InChIKey of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6H-pyrido[3,4-d]pyrimidine?
The InChIKey is ZAYZBIUPIJXIKC-VXNXHJTFSA-N. The full InChI is InChI=1S/C30H36N6O/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)36-16-22-11-12-23(17-36)31-22/h3-4,6-8,10,13,18,22-24,31H,5,9,11-12,14-17,19H2,1-2H3/t22-,23+,24-/m0/s1.
What are the key properties of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6H-pyrido[3,4-d]pyrimidine?
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6H-pyrido[3,4-d]pyrimidine has a molecular weight of 496.66 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 162393515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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