[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-hydroxy-8-methylnaphthalen-1-yl)methanone

C32H39N5O3 — CID 166141782

IUPAC[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-hydroxy-8-methylnaphthalen-1-yl)methanone
SMILESCc1cccc2cc(O)cc(C(=O)N3Cc4nc(OCC56CCCN5CCC6)nc(N5CCCC(C)C5)c4C3)c12
InChIInChI=1S/C32H39N5O3/c1-21-7-4-12-35(17-21)29-26-18-36(30(39)25-16-24(38)15-23-9-3-8-22(2)28(23)25)19-27(26)33-31(34-29)40-20-32-10-5-13-37(32)14-6-11-32/h3,8-9,15-16,21,38H,4-7,10-14,17-20H2,1-2H3
InChIKeyJSSGUKZVTZWULV-UHFFFAOYSA-N
MW541.70 g/mol
LogP5.04
Rot. Bonds5

About [2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-hydroxy-8-methylnaphthalen-1-yl)methanone

[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-hydroxy-8-methylnaphthalen-1-yl)methanone (PubChem CID 166141782) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is [2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-hydroxy-8-methylnaphthalen-1-yl)methanone.

Molecular Properties

Compound Name[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-hydroxy-8-methylnaphthalen-1-yl)methanone
PubChem CID166141782
Molecular FormulaC32H39N5O3
Molecular Weight541.70 g/mol
Exact Mass541.31
IUPAC Name[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-hydroxy-8-methylnaphthalen-1-yl)methanone
SMILESCc1cccc2cc(O)cc(C(=O)N3Cc4nc(OCC56CCCN5CCC6)nc(N5CCCC(C)C5)c4C3)c12
InChIInChI=1S/C32H39N5O3/c1-21-7-4-12-35(17-21)29-26-18-36(30(39)25-16-24(38)15-23-9-3-8-22(2)28(23)25)19-27(26)33-31(34-29)40-20-32-10-5-13-37(32)14-6-11-32/h3,8-9,15-16,21,38H,4-7,10-14,17-20H2,1-2H3
InChIKeyJSSGUKZVTZWULV-UHFFFAOYSA-N
XLogP5.04
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-hydroxy-8-methylnaphthalen-1-yl)methanone with MolForge

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Related Compounds

(3-hydroxy-8-methylnaphthalen-1-yl)-[4-(3-methylpiperidin-1-yl)-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 166141617
(3-hydroxy-8-methylnaphthalen-1-yl)-[2-[[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 166141799
1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-(8-methylnaphthalene-1-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile
CID 166141760
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol
CID 165407171
5-bromo-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(3-methylpiperidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166141618
[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-ethynyl-3-hydroxynaphthalen-1-yl)methanone
CID 166141774
4-[[7-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-methylnaphthalen-2-ol
CID 170102405
5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170726608
5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-fluoronaphthalen-2-ol
CID 165391254
1-[(3R)-4-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 171611822
4-[2-[[(3aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol
CID 167301067
(8-ethynyl-3-hydroxynaphthalen-1-yl)-[4-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 166141839

Frequently Asked Questions

What is the IUPAC name of [2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-hydroxy-8-methylnaphthalen-1-yl)methanone?
The IUPAC name of [2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-hydroxy-8-methylnaphthalen-1-yl)methanone (CID 166141782) is [2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-hydroxy-8-methylnaphthalen-1-yl)methanone.
What is the SMILES notation for [2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-hydroxy-8-methylnaphthalen-1-yl)methanone?
The canonical SMILES for [2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-hydroxy-8-methylnaphthalen-1-yl)methanone is Cc1cccc2cc(O)cc(C(=O)N3Cc4nc(OCC56CCCN5CCC6)nc(N5CCCC(C)C5)c4C3)c12.
What is the InChIKey of [2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-hydroxy-8-methylnaphthalen-1-yl)methanone?
The InChIKey is JSSGUKZVTZWULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-21-7-4-12-35(17-21)29-26-18-36(30(39)25-16-24(38)15-23-9-3-8-22(2)28(23)25)19-27(26)33-31(34-29)40-20-32-10-5-13-37(32)14-6-11-32/h3,8-9,15-16,21,38H,4-7,10-14,17-20H2,1-2H3.
What are the key properties of [2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-hydroxy-8-methylnaphthalen-1-yl)methanone?
[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-hydroxy-8-methylnaphthalen-1-yl)methanone has a molecular weight of 541.70 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-hydroxy-8-methylnaphthalen-1-yl)methanone is sourced from PubChem (CID 166141782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).