[(1R,2R,4S)-7-[3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamic acid

C27H30Cl2N8O4 — CID 146307789

IUPAC[(1R,2R,4S)-7-[3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamic acid
SMILESCCn1nc2ccc(-c3nn(C4CCCCO4)c4nc(N5[C@H]6CC[C@@H]5[C@H](NC(=O)O)C6)n(C)c(=O)c34)c(Cl)c2c1Cl
InChIInChI=1S/C27H30Cl2N8O4/c1-3-35-23(29)19-15(32-35)9-8-14(21(19)28)22-20-24(37(33-22)18-6-4-5-11-41-18)31-26(34(2)25(20)38)36-13-7-10-17(36)16(12-13)30-27(39)40/h8-9,13,16-18,30H,3-7,10-12H2,1-2H3,(H,39,40)/t13-,16+,17+,18?/m0/s1
InChIKeyVEWBBUFTMZEEKF-QKARTMHWSA-N
MW601.50 g/mol
LogP4.55
Rot. Bonds5

About [(1R,2R,4S)-7-[3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamic acid

[(1R,2R,4S)-7-[3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamic acid (PubChem CID 146307789) has the molecular formula C27H30Cl2N8O4 and a molecular weight of 601.50 g/mol. Its IUPAC name is [(1R,2R,4S)-7-[3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(1R,2R,4S)-7-[3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamic acid
PubChem CID146307789
Molecular FormulaC27H30Cl2N8O4
Molecular Weight601.50 g/mol
Exact Mass600.18
IUPAC Name[(1R,2R,4S)-7-[3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamic acid
SMILESCCn1nc2ccc(-c3nn(C4CCCCO4)c4nc(N5[C@H]6CC[C@@H]5[C@H](NC(=O)O)C6)n(C)c(=O)c34)c(Cl)c2c1Cl
InChIInChI=1S/C27H30Cl2N8O4/c1-3-35-23(29)19-15(32-35)9-8-14(21(19)28)22-20-24(37(33-22)18-6-4-5-11-41-18)31-26(34(2)25(20)38)36-13-7-10-17(36)16(12-13)30-27(39)40/h8-9,13,16-18,30H,3-7,10-12H2,1-2H3,(H,39,40)/t13-,16+,17+,18?/m0/s1
InChIKeyVEWBBUFTMZEEKF-QKARTMHWSA-N
XLogP4.55
TPSA132.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.50
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(1R,2R,4S)-7-[3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-7-[3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamic acid?
The IUPAC name of [(1R,2R,4S)-7-[3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamic acid (CID 146307789) is [(1R,2R,4S)-7-[3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamic acid.
What is the SMILES notation for [(1R,2R,4S)-7-[3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamic acid?
The canonical SMILES for [(1R,2R,4S)-7-[3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamic acid is CCn1nc2ccc(-c3nn(C4CCCCO4)c4nc(N5[C@H]6CC[C@@H]5[C@H](NC(=O)O)C6)n(C)c(=O)c34)c(Cl)c2c1Cl.
What is the InChIKey of [(1R,2R,4S)-7-[3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamic acid?
The InChIKey is VEWBBUFTMZEEKF-QKARTMHWSA-N. The full InChI is InChI=1S/C27H30Cl2N8O4/c1-3-35-23(29)19-15(32-35)9-8-14(21(19)28)22-20-24(37(33-22)18-6-4-5-11-41-18)31-26(34(2)25(20)38)36-13-7-10-17(36)16(12-13)30-27(39)40/h8-9,13,16-18,30H,3-7,10-12H2,1-2H3,(H,39,40)/t13-,16+,17+,18?/m0/s1.
What are the key properties of [(1R,2R,4S)-7-[3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamic acid?
[(1R,2R,4S)-7-[3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamic acid has a molecular weight of 601.50 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-7-[3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamic acid is sourced from PubChem (CID 146307789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).