4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen

C30H40F2N6O — CID 163223209

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen
SMILESFC1(F)CCc2c(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CC5CCC(C4)N5)C3)cccc21.[H][H]
InChIInChI=1S/C30H38F2N6O.H2/c31-30(32)12-8-22-24(30)4-1-5-26(22)36-15-9-23-25(18-36)34-28(39-19-29-10-2-13-38(29)14-3-11-29)35-27(23)37-16-20-6-7-21(17-37)33-20;/h1,4-5,20-21,33H,2-3,6-19H2;1H
InChIKeyVVFKVNQZZIMXMQ-UHFFFAOYSA-N
MW538.69 g/mol
LogP4.27
Rot. Bonds5

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen (PubChem CID 163223209) has the molecular formula C30H40F2N6O and a molecular weight of 538.69 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen
PubChem CID163223209
Molecular FormulaC30H40F2N6O
Molecular Weight538.69 g/mol
Exact Mass538.32
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen
SMILESFC1(F)CCc2c(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CC5CCC(C4)N5)C3)cccc21.[H][H]
InChIInChI=1S/C30H38F2N6O.H2/c31-30(32)12-8-22-24(30)4-1-5-26(22)36-15-9-23-25(18-36)34-28(39-19-29-10-2-13-38(29)14-3-11-29)35-27(23)37-16-20-6-7-21(17-37)33-20;/h1,4-5,20-21,33H,2-3,6-19H2;1H
InChIKeyVVFKVNQZZIMXMQ-UHFFFAOYSA-N
XLogP4.27
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen with MolForge

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Related Compounds

US11453683, Example 428
CID 156124753
US11453683, Example 407
CID 156124759
US11453683, Example 265
CID 156124960
US11453683, Example 292
CID 156125046
US11453683, Example 294
CID 156125048
US11453683, Example 296
CID 156125049
US11453683, Example 293
CID 156125055
US11453683, Example 370
CID 156125059
US11453683, Example 383
CID 156125241
US11453683, Example 437
CID 156125291
US11453683, Example 429
CID 156125358
4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine
CID 162371032

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen (CID 163223209) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen is FC1(F)CCc2c(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CC5CCC(C4)N5)C3)cccc21.[H][H].
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen?
The InChIKey is VVFKVNQZZIMXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N6O.H2/c31-30(32)12-8-22-24(30)4-1-5-26(22)36-15-9-23-25(18-36)34-28(39-19-29-10-2-13-38(29)14-3-11-29)35-27(23)37-16-20-6-7-21(17-37)33-20;/h1,4-5,20-21,33H,2-3,6-19H2;1H.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen has a molecular weight of 538.69 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen is sourced from PubChem (CID 163223209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).