[5-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanol

C35H43N7O2 — CID 164798920

IUPAC[5-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanol
SMILESCCc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4Cc5ccnn5CC(CO)C4)C3)c12
InChIInChI=1S/C35H43N7O2/c1-2-26-7-3-8-27-9-4-10-31(32(26)27)39-18-12-29-30(22-39)37-34(44-24-35-13-5-16-41(35)17-6-14-35)38-33(29)40-19-25(23-43)20-42-28(21-40)11-15-36-42/h3-4,7-11,15,25,43H,2,5-6,12-14,16-24H2,1H3
InChIKeyXOISCEQYJVQLKS-UHFFFAOYSA-N
MW593.78 g/mol
LogP4.59
Rot. Bonds7

About [5-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanol

[5-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanol (PubChem CID 164798920) has the molecular formula C35H43N7O2 and a molecular weight of 593.78 g/mol. Its IUPAC name is [5-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanol.

Molecular Properties

Compound Name[5-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanol
PubChem CID164798920
Molecular FormulaC35H43N7O2
Molecular Weight593.78 g/mol
Exact Mass593.35
IUPAC Name[5-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanol
SMILESCCc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4Cc5ccnn5CC(CO)C4)C3)c12
InChIInChI=1S/C35H43N7O2/c1-2-26-7-3-8-27-9-4-10-31(32(26)27)39-18-12-29-30(22-39)37-34(44-24-35-13-5-16-41(35)17-6-14-35)38-33(29)40-19-25(23-43)20-42-28(21-40)11-15-36-42/h3-4,7-11,15,25,43H,2,5-6,12-14,16-24H2,1H3
InChIKeyXOISCEQYJVQLKS-UHFFFAOYSA-N
XLogP4.59
TPSA82.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.78
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [5-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanol with MolForge

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Related Compounds

6-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azabicyclo[3.2.1]octan-3-ol
CID 164799155
2-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one;5-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-ol;7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 164964565
3-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 164798928
5-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]-1H-pyrazol-4-amine
CID 164798886
3-[[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]amino]propane-1-sulfinic acid
CID 164798927
7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(1-pyridin-2-ylazetidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 164798898
2-(cyanomethyl)-4-[7-(8-ethylnaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175575334
[(3R,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate
CID 170376074
[(3R,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl morpholine-4-carboxylate
CID 170376057
7-(8-bromonaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 165124293
2-[2-[[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
CID 164799012
CID 163223484
CID 163223484

Frequently Asked Questions

What is the IUPAC name of [5-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanol?
The IUPAC name of [5-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanol (CID 164798920) is [5-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanol.
What is the SMILES notation for [5-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanol?
The canonical SMILES for [5-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanol is CCc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4Cc5ccnn5CC(CO)C4)C3)c12.
What is the InChIKey of [5-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanol?
The InChIKey is XOISCEQYJVQLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O2/c1-2-26-7-3-8-27-9-4-10-31(32(26)27)39-18-12-29-30(22-39)37-34(44-24-35-13-5-16-41(35)17-6-14-35)38-33(29)40-19-25(23-43)20-42-28(21-40)11-15-36-42/h3-4,7-11,15,25,43H,2,5-6,12-14,16-24H2,1H3.
What are the key properties of [5-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanol?
[5-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanol has a molecular weight of 593.78 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanol is sourced from PubChem (CID 164798920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).