1-[(2R)-4-[3-amino-6-[2-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one

C40H45N11O4 — CID 137291739

IUPAC1-[(2R)-4-[3-amino-6-[2-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESC[C@@H]1CN(c2cc(-c3ccccc3Oc3ncccc3N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)nnc2N)CCN1C(=O)C(C)(C)O
InChIInChI=1S/C40H45N11O4/c1-24-21-48(17-18-50(24)39(53)40(2,3)54)32-20-30(45-46-36(32)41)28-10-5-7-13-35(28)55-38-31(11-8-16-43-38)51-25-14-15-26(51)23-49(22-25)33-19-29(44-47-37(33)42)27-9-4-6-12-34(27)52/h4-13,16,19-20,24-26,52,54H,14-15,17-18,21-23H2,1-3H3,(H2,41,46)(H2,42,47)/t24-,25?,26?/m1/s1
InChIKeyDTXSFQKFGGWBAC-JDSVYEKJSA-N
MW743.87 g/mol
LogP4.32
Rot. Bonds8

About 1-[(2R)-4-[3-amino-6-[2-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one

1-[(2R)-4-[3-amino-6-[2-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 137291739) has the molecular formula C40H45N11O4 and a molecular weight of 743.87 g/mol. Its IUPAC name is 1-[(2R)-4-[3-amino-6-[2-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[3-amino-6-[2-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID137291739
Molecular FormulaC40H45N11O4
Molecular Weight743.87 g/mol
Exact Mass743.37
IUPAC Name1-[(2R)-4-[3-amino-6-[2-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESC[C@@H]1CN(c2cc(-c3ccccc3Oc3ncccc3N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)nnc2N)CCN1C(=O)C(C)(C)O
InChIInChI=1S/C40H45N11O4/c1-24-21-48(17-18-50(24)39(53)40(2,3)54)32-20-30(45-46-36(32)41)28-10-5-7-13-35(28)55-38-31(11-8-16-43-38)51-25-14-15-26(51)23-49(22-25)33-19-29(44-47-37(33)42)27-9-4-6-12-34(27)52/h4-13,16,19-20,24-26,52,54H,14-15,17-18,21-23H2,1-3H3,(H2,41,46)(H2,42,47)/t24-,25?,26?/m1/s1
InChIKeyDTXSFQKFGGWBAC-JDSVYEKJSA-N
XLogP4.32
TPSA196.21 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.87
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 1-[(2R)-4-[3-amino-6-[2-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[3-amino-6-[2-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[(2R)-4-[3-amino-6-[2-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 137291739) is 1-[(2R)-4-[3-amino-6-[2-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2R)-4-[3-amino-6-[2-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[(2R)-4-[3-amino-6-[2-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one is C[C@@H]1CN(c2cc(-c3ccccc3Oc3ncccc3N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)nnc2N)CCN1C(=O)C(C)(C)O.
What is the InChIKey of 1-[(2R)-4-[3-amino-6-[2-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is DTXSFQKFGGWBAC-JDSVYEKJSA-N. The full InChI is InChI=1S/C40H45N11O4/c1-24-21-48(17-18-50(24)39(53)40(2,3)54)32-20-30(45-46-36(32)41)28-10-5-7-13-35(28)55-38-31(11-8-16-43-38)51-25-14-15-26(51)23-49(22-25)33-19-29(44-47-37(33)42)27-9-4-6-12-34(27)52/h4-13,16,19-20,24-26,52,54H,14-15,17-18,21-23H2,1-3H3,(H2,41,46)(H2,42,47)/t24-,25?,26?/m1/s1.
What are the key properties of 1-[(2R)-4-[3-amino-6-[2-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
1-[(2R)-4-[3-amino-6-[2-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 743.87 g/mol, XLogP of 4.32, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[3-amino-6-[2-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 137291739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).