4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine

C29H42N6O — CID 163223267

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine
SMILESCN1CCCC1.COc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cccc3c1CCCC3)C2
InChIInChI=1S/C24H31N5O.C5H11N/c1-30-24-26-21-15-28(22-8-4-6-16-5-2-3-7-19(16)22)12-11-20(21)23(27-24)29-13-17-9-10-18(14-29)25-17;1-6-4-2-3-5-6/h4,6,8,17-18,25H,2-3,5,7,9-15H2,1H3;2-5H2,1H3
InChIKeyZFBPOFHSVWQHEB-UHFFFAOYSA-N
MW490.70 g/mol
LogP3.58
Rot. Bonds3

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine (PubChem CID 163223267) has the molecular formula C29H42N6O and a molecular weight of 490.70 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine
PubChem CID163223267
Molecular FormulaC29H42N6O
Molecular Weight490.70 g/mol
Exact Mass490.34
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine
SMILESCN1CCCC1.COc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cccc3c1CCCC3)C2
InChIInChI=1S/C24H31N5O.C5H11N/c1-30-24-26-21-15-28(22-8-4-6-16-5-2-3-7-19(16)22)12-11-20(21)23(27-24)29-13-17-9-10-18(14-29)25-17;1-6-4-2-3-5-6/h4,6,8,17-18,25H,2-3,5,7,9-15H2,1H3;2-5H2,1H3
InChIKeyZFBPOFHSVWQHEB-UHFFFAOYSA-N
XLogP3.58
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.70
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine with MolForge

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Related Compounds

US9828374, Example 26
CID 118912078
N-(1-benzylpiperidin-4-yl)-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
CID 71528457
2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-N-(1-(phenylmethyl)-4-piperidinyl)-4-Quinazolinamine
CID 71570992
US9828374, Example 23
CID 129137398
US20230348495, Example 25
CID 156405043
4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine
CID 162371032
N,2-dimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 50970675
4-(3,4-dihydroisoquinolin-2(1H)-yl)-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 56749483
N,N-dimethyl-4-[4-(2-methylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 56750796
2-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56896066
N~4~-methyl-N~4~-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 56915650
US20240092803, Example 15
CID 167165183

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine (CID 163223267) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine is CN1CCCC1.COc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cccc3c1CCCC3)C2.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine?
The InChIKey is ZFBPOFHSVWQHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O.C5H11N/c1-30-24-26-21-15-28(22-8-4-6-16-5-2-3-7-19(16)22)12-11-20(21)23(27-24)29-13-17-9-10-18(14-29)25-17;1-6-4-2-3-5-6/h4,6,8,17-18,25H,2-3,5,7,9-15H2,1H3;2-5H2,1H3.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine has a molecular weight of 490.70 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine is sourced from PubChem (CID 163223267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).