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

C28H37N7O — CID 163223376

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cncc3ccccc13)C2.[H][H]
InChIInChI=1S/C28H35N7O.H2/c1-33-11-4-6-22(33)18-36-28-31-25-17-34(26-14-29-13-19-5-2-3-7-23(19)26)12-10-24(25)27(32-28)35-15-20-8-9-21(16-35)30-20;/h2-3,5,7,13-14,20-22,30H,4,6,8-12,15-18H2,1H3;1H/t20?,21?,22-;/m0./s1
InChIKeyJWBORKKMLRTSHN-IHLBFOHUSA-N
MW487.65 g/mol
LogP3.25
Rot. Bonds5

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

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen (PubChem CID 163223376) has the molecular formula C28H37N7O and a molecular weight of 487.65 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen
PubChem CID163223376
Molecular FormulaC28H37N7O
Molecular Weight487.65 g/mol
Exact Mass487.31
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cncc3ccccc13)C2.[H][H]
InChIInChI=1S/C28H35N7O.H2/c1-33-11-4-6-22(33)18-36-28-31-25-17-34(26-14-29-13-19-5-2-3-7-23(19)26)12-10-24(25)27(32-28)35-15-20-8-9-21(16-35)30-20;/h2-3,5,7,13-14,20-22,30H,4,6,8-12,15-18H2,1H3;1H/t20?,21?,22-;/m0./s1
InChIKeyJWBORKKMLRTSHN-IHLBFOHUSA-N
XLogP3.25
TPSA69.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[3-(difluoromethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163222991
4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen
CID 170572475
7-(8-cyclopropylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 167165264
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-dichloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 167165323
(6R)-3-[7-(3-hydroxynaphthalen-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]octan-6-ol
CID 170376523
methyl (E)-4-[(2S)-2-(cyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enoate
CID 175129212
2-fluoro-1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 138637981
ethyl (E)-4-[(2S)-2-(cyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enoate
CID 175136891
7-(4-cyclopropyl-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 134340334
2-[4-[7-(7-fluoroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 138637950
(3S)-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]
CID 172744560
4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 157048541

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen (CID 163223376) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen is CN1CCC[C@H]1COc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cncc3ccccc13)C2.[H][H].
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen?
The InChIKey is JWBORKKMLRTSHN-IHLBFOHUSA-N. The full InChI is InChI=1S/C28H35N7O.H2/c1-33-11-4-6-22(33)18-36-28-31-25-17-34(26-14-29-13-19-5-2-3-7-23(19)26)12-10-24(25)27(32-28)35-15-20-8-9-21(16-35)30-20;/h2-3,5,7,13-14,20-22,30H,4,6,8-12,15-18H2,1H3;1H/t20?,21?,22-;/m0./s1.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen has a molecular weight of 487.65 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen is sourced from PubChem (CID 163223376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).