[2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate

C37H42N9O8P — CID 177141859

IUPAC[2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate
SMILESNc1nnc(-c2ccccc2OP(=O)(O)O)cc1-n1cc(N2CCN(CC3CCC(c4cccc5c4OCCN5[C@H]4CCC(=O)NC4=O)CC3)CC2=O)cn1
InChIInChI=1S/C37H42N9O8P/c38-36-31(18-28(41-42-36)27-4-1-2-7-32(27)54-55(50,51)52)46-21-25(19-39-46)44-15-14-43(22-34(44)48)20-23-8-10-24(11-9-23)26-5-3-6-29-35(26)53-17-16-45(29)30-12-13-33(47)40-37(30)49/h1-7,18-19,21,23-24,30H,8-17,20,22H2,(H2,38,42)(H,40,47,49)(H2,50,51,52)/t23?,24?,30-/m0/s1
InChIKeyNBLITNSBZJHAPP-YFIBMDDPSA-N
MW771.77 g/mol
LogP3.01
Rot. Bonds9

About [2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate

[2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate (PubChem CID 177141859) has the molecular formula C37H42N9O8P and a molecular weight of 771.77 g/mol. Its IUPAC name is [2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate
PubChem CID177141859
Molecular FormulaC37H42N9O8P
Molecular Weight771.77 g/mol
Exact Mass771.29
IUPAC Name[2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate
SMILESNc1nnc(-c2ccccc2OP(=O)(O)O)cc1-n1cc(N2CCN(CC3CCC(c4cccc5c4OCCN5[C@H]4CCC(=O)NC4=O)CC3)CC2=O)cn1
InChIInChI=1S/C37H42N9O8P/c38-36-31(18-28(41-42-36)27-4-1-2-7-32(27)54-55(50,51)52)46-21-25(19-39-46)44-15-14-43(22-34(44)48)20-23-8-10-24(11-9-23)26-5-3-6-29-35(26)53-17-16-45(29)30-12-13-33(47)40-37(30)49/h1-7,18-19,21,23-24,30H,8-17,20,22H2,(H2,38,42)(H,40,47,49)(H2,50,51,52)/t23?,24?,30-/m0/s1
InChIKeyNBLITNSBZJHAPP-YFIBMDDPSA-N
XLogP3.01
TPSA218.57 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.77
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate 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

[[2-[6-amino-5-[4-[4-[4-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenoxy]methoxy-hydroxyphosphoryl]oxidanium
CID 177141902
3-[8-[4-[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
CID 177141981
(3S)-3-[8-[4-[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
CID 170624482
2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenolate
CID 177141830
1-[2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenoxy]ethyl acetate
CID 177141846
(3R)-3-[8-[(3S)-1-[[1-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
CID 170624469
3-[8-[(3S)-1-[[1-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
CID 170624785
[(2R,6R,8R)-4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-8-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-1,4-diazabicyclo[4.2.0]octan-2-yl]methyloxidanium
CID 170625269
(3S)-3-[8-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
CID 170624519
(3S)-3-[8-[4-[4-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
CID 170625406
3-[8-[1-[2-[4-[[3-[(3R,9S)-6-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-azatricyclo[7.2.1.03,11]dodecan-1-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
CID 170625066
(3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
CID 170624876

Frequently Asked Questions

What is the IUPAC name of [2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate?
The IUPAC name of [2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate (CID 177141859) is [2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate?
The canonical SMILES for [2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate is Nc1nnc(-c2ccccc2OP(=O)(O)O)cc1-n1cc(N2CCN(CC3CCC(c4cccc5c4OCCN5[C@H]4CCC(=O)NC4=O)CC3)CC2=O)cn1.
What is the InChIKey of [2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate?
The InChIKey is NBLITNSBZJHAPP-YFIBMDDPSA-N. The full InChI is InChI=1S/C37H42N9O8P/c38-36-31(18-28(41-42-36)27-4-1-2-7-32(27)54-55(50,51)52)46-21-25(19-39-46)44-15-14-43(22-34(44)48)20-23-8-10-24(11-9-23)26-5-3-6-29-35(26)53-17-16-45(29)30-12-13-33(47)40-37(30)49/h1-7,18-19,21,23-24,30H,8-17,20,22H2,(H2,38,42)(H,40,47,49)(H2,50,51,52)/t23?,24?,30-/m0/s1.
What are the key properties of [2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate?
[2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate has a molecular weight of 771.77 g/mol, XLogP of 3.01, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 177141859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).