3-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-one

C32H33N7O4 — CID 165407145

IUPAC3-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-one
SMILESC#Cc1cccc2cc(O)cc(-n3cnc4c(N5CC6COCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3=O)c12
InChIInChI=1S/C32H33N7O4/c1-2-20-6-3-7-21-12-24(40)13-25(26(20)21)39-19-33-27-28(30(39)41)35-31(43-18-32-8-4-10-38(32)11-5-9-32)36-29(27)37-14-22-16-42-17-23(15-37)34-22/h1,3,6-7,12-13,19,22-23,34,40H,4-5,8-11,14-18H2
InChIKeyOBMLEPOVTFNRGD-UHFFFAOYSA-N
MW579.66 g/mol
LogP2.20
Rot. Bonds5

About 3-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-one

3-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-one (PubChem CID 165407145) has the molecular formula C32H33N7O4 and a molecular weight of 579.66 g/mol. Its IUPAC name is 3-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-one
PubChem CID165407145
Molecular FormulaC32H33N7O4
Molecular Weight579.66 g/mol
Exact Mass579.26
IUPAC Name3-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-one
SMILESC#Cc1cccc2cc(O)cc(-n3cnc4c(N5CC6COCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3=O)c12
InChIInChI=1S/C32H33N7O4/c1-2-20-6-3-7-21-12-24(40)13-25(26(20)21)39-19-33-27-28(30(39)41)35-31(43-18-32-8-4-10-38(32)11-5-9-32)36-29(27)37-14-22-16-42-17-23(15-37)34-22/h1,3,6-7,12-13,19,22-23,34,40H,4-5,8-11,14-18H2
InChIKeyOBMLEPOVTFNRGD-UHFFFAOYSA-N
XLogP2.20
TPSA117.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
CID 163322337
4-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-5-ethynylnaphthalen-2-ol
CID 167240718
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-d]pyridazin-8-one
CID 167241229
5-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166095253
7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyrimidin-6-one
CID 170362425
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one
CID 175812661
5-ethynyl-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(6-methylidene-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 164922716
4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[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-ethynylnaphthalen-2-ol
CID 167301053
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(5,6,7,8-tetrahydro-1H-imidazo[4,5-b]pyrrolizin-7a-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
CID 167301143
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 162766526
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-yl)pyrido[4,3-d]pyrimidin-5-one
CID 166533784
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one
CID 166533764

Frequently Asked Questions

What is the IUPAC name of 3-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-one (CID 165407145) is 3-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-one is C#Cc1cccc2cc(O)cc(-n3cnc4c(N5CC6COCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3=O)c12.
What is the InChIKey of 3-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-one?
The InChIKey is OBMLEPOVTFNRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O4/c1-2-20-6-3-7-21-12-24(40)13-25(26(20)21)39-19-33-27-28(30(39)41)35-31(43-18-32-8-4-10-38(32)11-5-9-32)36-29(27)37-14-22-16-42-17-23(15-37)34-22/h1,3,6-7,12-13,19,22-23,34,40H,4-5,8-11,14-18H2.
What are the key properties of 3-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-one?
3-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-one has a molecular weight of 579.66 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 165407145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).