[7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-methoxy-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-8-yl]phosphane;formaldehyde;methanol;3-[(4-nitrosophenoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C42H52FN6O5P — CID 176968432

IUPAC[7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-methoxy-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-8-yl]phosphane;formaldehyde;methanol;3-[(4-nitrosophenoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESC=O.CCc1c(F)ccc2cccc(-c3ncc4c(N5CCCC(C)C5)nc(OC)nc4c3P)c12.CO.O=Nc1ccc(OCC2CCC3CCCN32)cc1
InChIInChI=1S/C26H28FN4OP.C14H18N2O2.CH4O.CH2O/c1-4-17-20(27)11-10-16-8-5-9-18(21(16)17)22-24(33)23-19(13-28-22)25(30-26(29-23)32-3)31-12-6-7-15(2)14-31;17-15-11-3-7-14(8-4-11)18-10-13-6-5-12-2-1-9-16(12)13;2*1-2/h5,8-11,13,15H,4,6-7,12,14,33H2,1-3H3;3-4,7-8,12-13H,1-2,5-6,9-10H2;2H,1H3;1H2
InChIKeyNAXIEWDPGGQLKC-UHFFFAOYSA-N
MW770.89 g/mol
LogP7.81
Rot. Bonds8

About [7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-methoxy-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-8-yl]phosphane;formaldehyde;methanol;3-[(4-nitrosophenoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

[7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-methoxy-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-8-yl]phosphane;formaldehyde;methanol;3-[(4-nitrosophenoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 176968432) has the molecular formula C42H52FN6O5P and a molecular weight of 770.89 g/mol. Its IUPAC name is [7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-methoxy-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-8-yl]phosphane;formaldehyde;methanol;3-[(4-nitrosophenoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name[7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-methoxy-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-8-yl]phosphane;formaldehyde;methanol;3-[(4-nitrosophenoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID176968432
Molecular FormulaC42H52FN6O5P
Molecular Weight770.89 g/mol
Exact Mass770.37
IUPAC Name[7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-methoxy-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-8-yl]phosphane;formaldehyde;methanol;3-[(4-nitrosophenoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESC=O.CCc1c(F)ccc2cccc(-c3ncc4c(N5CCCC(C)C5)nc(OC)nc4c3P)c12.CO.O=Nc1ccc(OCC2CCC3CCCN32)cc1
InChIInChI=1S/C26H28FN4OP.C14H18N2O2.CH4O.CH2O/c1-4-17-20(27)11-10-16-8-5-9-18(21(16)17)22-24(33)23-19(13-28-22)25(30-26(29-23)32-3)31-12-6-7-15(2)14-31;17-15-11-3-7-14(8-4-11)18-10-13-6-5-12-2-1-9-16(12)13;2*1-2/h5,8-11,13,15H,4,6-7,12,14,33H2,1-3H3;3-4,7-8,12-13H,1-2,5-6,9-10H2;2H,1H3;1H2
InChIKeyNAXIEWDPGGQLKC-UHFFFAOYSA-N
XLogP7.81
TPSA130.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.89
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-methoxy-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-8-yl]phosphane;formaldehyde;methanol;3-[(4-nitrosophenoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine with MolForge

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Related Compounds

(E)-1-[4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one
CID 169127857
acetonitrile;7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 172577123
acetonitrile;(E)-1-[4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 169127856
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol
CID 167120011
5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methoxy]-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 167120201
2-(1-ethylpiperidin-4-yl)oxy-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidine
CID 176968399
4-[8-fluoro-2-methoxy-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166157405
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171785993
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
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 167120127
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4,4-difluoropiperidin-3-ol
CID 167119894
5-ethyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171785922

Frequently Asked Questions

What is the IUPAC name of [7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-methoxy-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-8-yl]phosphane;formaldehyde;methanol;3-[(4-nitrosophenoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of [7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-methoxy-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-8-yl]phosphane;formaldehyde;methanol;3-[(4-nitrosophenoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 176968432) is [7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-methoxy-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-8-yl]phosphane;formaldehyde;methanol;3-[(4-nitrosophenoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for [7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-methoxy-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-8-yl]phosphane;formaldehyde;methanol;3-[(4-nitrosophenoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for [7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-methoxy-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-8-yl]phosphane;formaldehyde;methanol;3-[(4-nitrosophenoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is C=O.CCc1c(F)ccc2cccc(-c3ncc4c(N5CCCC(C)C5)nc(OC)nc4c3P)c12.CO.O=Nc1ccc(OCC2CCC3CCCN32)cc1.
What is the InChIKey of [7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-methoxy-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-8-yl]phosphane;formaldehyde;methanol;3-[(4-nitrosophenoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is NAXIEWDPGGQLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN4OP.C14H18N2O2.CH4O.CH2O/c1-4-17-20(27)11-10-16-8-5-9-18(21(16)17)22-24(33)23-19(13-28-22)25(30-26(29-23)32-3)31-12-6-7-15(2)14-31;17-15-11-3-7-14(8-4-11)18-10-13-6-5-12-2-1-9-16(12)13;2*1-2/h5,8-11,13,15H,4,6-7,12,14,33H2,1-3H3;3-4,7-8,12-13H,1-2,5-6,9-10H2;2H,1H3;1H2.
What are the key properties of [7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-methoxy-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-8-yl]phosphane;formaldehyde;methanol;3-[(4-nitrosophenoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
[7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-methoxy-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-8-yl]phosphane;formaldehyde;methanol;3-[(4-nitrosophenoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 770.89 g/mol, XLogP of 7.81, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-methoxy-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-8-yl]phosphane;formaldehyde;methanol;3-[(4-nitrosophenoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 176968432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).