3-[[(7R,8S,9S)-6-[(3-amino-1H-indazol-5-yl)methyl]-8,9-dihydroxy-5-oxo-2,7-diphenyl-4,6-diazaspiro[2.6]nonan-4-yl]methyl]-N-(2-diethoxyphosphorylethyl)benzamide

C41H47N6O7P — CID 143072814

IUPAC3-[[(7R,8S,9S)-6-[(3-amino-1H-indazol-5-yl)methyl]-8,9-dihydroxy-5-oxo-2,7-diphenyl-4,6-diazaspiro[2.6]nonan-4-yl]methyl]-N-(2-diethoxyphosphorylethyl)benzamide
SMILESCCOP(=O)(CCNC(=O)c1cccc(CN2C(=O)N(Cc3ccc4[nH]nc(N)c4c3)[C@H](c3ccccc3)[C@H](O)[C@@H](O)C23CC3c2ccccc2)c1)OCC
InChIInChI=1S/C41H47N6O7P/c1-3-53-55(52,54-4-2)21-20-43-39(50)31-17-11-12-27(22-31)26-47-40(51)46(25-28-18-19-34-32(23-28)38(42)45-44-34)35(30-15-9-6-10-16-30)36(48)37(49)41(47)24-33(41)29-13-7-5-8-14-29/h5-19,22-23,33,35-37,48-49H,3-4,20-21,24-26H2,1-2H3,(H,43,50)(H3,42,44,45)/t33?,35-,36+,37-,41?/m1/s1
InChIKeyYZZIYBXZKYPAHW-NXISOSAOSA-N
MW766.84 g/mol
LogP5.97
Rot. Bonds14

About 3-[[(7R,8S,9S)-6-[(3-amino-1H-indazol-5-yl)methyl]-8,9-dihydroxy-5-oxo-2,7-diphenyl-4,6-diazaspiro[2.6]nonan-4-yl]methyl]-N-(2-diethoxyphosphorylethyl)benzamide

3-[[(7R,8S,9S)-6-[(3-amino-1H-indazol-5-yl)methyl]-8,9-dihydroxy-5-oxo-2,7-diphenyl-4,6-diazaspiro[2.6]nonan-4-yl]methyl]-N-(2-diethoxyphosphorylethyl)benzamide (PubChem CID 143072814) has the molecular formula C41H47N6O7P and a molecular weight of 766.84 g/mol. Its IUPAC name is 3-[[(7R,8S,9S)-6-[(3-amino-1H-indazol-5-yl)methyl]-8,9-dihydroxy-5-oxo-2,7-diphenyl-4,6-diazaspiro[2.6]nonan-4-yl]methyl]-N-(2-diethoxyphosphorylethyl)benzamide.

Molecular Properties

Compound Name3-[[(7R,8S,9S)-6-[(3-amino-1H-indazol-5-yl)methyl]-8,9-dihydroxy-5-oxo-2,7-diphenyl-4,6-diazaspiro[2.6]nonan-4-yl]methyl]-N-(2-diethoxyphosphorylethyl)benzamide
PubChem CID143072814
Molecular FormulaC41H47N6O7P
Molecular Weight766.84 g/mol
Exact Mass766.32
IUPAC Name3-[[(7R,8S,9S)-6-[(3-amino-1H-indazol-5-yl)methyl]-8,9-dihydroxy-5-oxo-2,7-diphenyl-4,6-diazaspiro[2.6]nonan-4-yl]methyl]-N-(2-diethoxyphosphorylethyl)benzamide
SMILESCCOP(=O)(CCNC(=O)c1cccc(CN2C(=O)N(Cc3ccc4[nH]nc(N)c4c3)[C@H](c3ccccc3)[C@H](O)[C@@H](O)C23CC3c2ccccc2)c1)OCC
InChIInChI=1S/C41H47N6O7P/c1-3-53-55(52,54-4-2)21-20-43-39(50)31-17-11-12-27(22-31)26-47-40(51)46(25-28-18-19-34-32(23-28)38(42)45-44-34)35(30-15-9-6-10-16-30)36(48)37(49)41(47)24-33(41)29-13-7-5-8-14-29/h5-19,22-23,33,35-37,48-49H,3-4,20-21,24-26H2,1-2H3,(H,43,50)(H3,42,44,45)/t33?,35-,36+,37-,41?/m1/s1
InChIKeyYZZIYBXZKYPAHW-NXISOSAOSA-N
XLogP5.97
TPSA183.34 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.84
LogP ≤ 55.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[(7R,8S,9S)-6-[(3-amino-1H-indazol-5-yl)methyl]-8,9-dihydroxy-5-oxo-2,7-diphenyl-4,6-diazaspiro[2.6]nonan-4-yl]methyl]-N-(2-diethoxyphosphorylethyl)benzamide with MolForge

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Related Compounds

3-[[3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzoyl]amino]propylphosphonic acid
CID 16729992
3-[[(4R,5S,6S)-3-[(3-amino-1H-indazol-5-yl)methyl]-4-benzyl-5,6-dihydroxy-2-oxo-7-phenyl-1,3-diazepan-1-yl]methyl]benzoic acid
CID 70930697
3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-[3-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-phenoxyphosphoryl]propyl]benzamide
CID 89111659
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-3,4,7-tribenzyl-5,6-dihydroxy-1,3-diazepan-2-one;butane;propane
CID 91239350
[amino-[2-amino-5-[[(3S,7R,8S,9S)-7-benzyl-4-[(3-carboxyphenyl)methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]phenyl]methylidene]azanium
CID 143297262
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one
CID 16729970
3-amino-N-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 70796334
(3aS,8R,8aS)-7-[(3-amino-1H-indazol-5-yl)methyl]-8-benzyl-5-[(3-butoxyphenyl)methyl]-2,2-dimethyl-4-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 70930673
2-amino-5-[[(2R,7R,8S,9S)-7-benzyl-4-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]benzenecarboximidamide
CID 143072897
(2R,8S,9S)-4,6-dibenzyl-8,9-dihydroxy-7-[(4-hydroxyphenyl)methyl]-2-phenyl-4,6-diazaspiro[2.6]nonan-5-one
CID 142824004
N-(2-diethoxyphosphorylethyl)-2-phenylpyrimidine-5-carboxamide
CID 59805822
3-(3-amino-1H-indazol-5-yl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]benzamide
CID 122558701

Frequently Asked Questions

What is the IUPAC name of 3-[[(7R,8S,9S)-6-[(3-amino-1H-indazol-5-yl)methyl]-8,9-dihydroxy-5-oxo-2,7-diphenyl-4,6-diazaspiro[2.6]nonan-4-yl]methyl]-N-(2-diethoxyphosphorylethyl)benzamide?
The IUPAC name of 3-[[(7R,8S,9S)-6-[(3-amino-1H-indazol-5-yl)methyl]-8,9-dihydroxy-5-oxo-2,7-diphenyl-4,6-diazaspiro[2.6]nonan-4-yl]methyl]-N-(2-diethoxyphosphorylethyl)benzamide (CID 143072814) is 3-[[(7R,8S,9S)-6-[(3-amino-1H-indazol-5-yl)methyl]-8,9-dihydroxy-5-oxo-2,7-diphenyl-4,6-diazaspiro[2.6]nonan-4-yl]methyl]-N-(2-diethoxyphosphorylethyl)benzamide.
What is the SMILES notation for 3-[[(7R,8S,9S)-6-[(3-amino-1H-indazol-5-yl)methyl]-8,9-dihydroxy-5-oxo-2,7-diphenyl-4,6-diazaspiro[2.6]nonan-4-yl]methyl]-N-(2-diethoxyphosphorylethyl)benzamide?
The canonical SMILES for 3-[[(7R,8S,9S)-6-[(3-amino-1H-indazol-5-yl)methyl]-8,9-dihydroxy-5-oxo-2,7-diphenyl-4,6-diazaspiro[2.6]nonan-4-yl]methyl]-N-(2-diethoxyphosphorylethyl)benzamide is CCOP(=O)(CCNC(=O)c1cccc(CN2C(=O)N(Cc3ccc4[nH]nc(N)c4c3)[C@H](c3ccccc3)[C@H](O)[C@@H](O)C23CC3c2ccccc2)c1)OCC.
What is the InChIKey of 3-[[(7R,8S,9S)-6-[(3-amino-1H-indazol-5-yl)methyl]-8,9-dihydroxy-5-oxo-2,7-diphenyl-4,6-diazaspiro[2.6]nonan-4-yl]methyl]-N-(2-diethoxyphosphorylethyl)benzamide?
The InChIKey is YZZIYBXZKYPAHW-NXISOSAOSA-N. The full InChI is InChI=1S/C41H47N6O7P/c1-3-53-55(52,54-4-2)21-20-43-39(50)31-17-11-12-27(22-31)26-47-40(51)46(25-28-18-19-34-32(23-28)38(42)45-44-34)35(30-15-9-6-10-16-30)36(48)37(49)41(47)24-33(41)29-13-7-5-8-14-29/h5-19,22-23,33,35-37,48-49H,3-4,20-21,24-26H2,1-2H3,(H,43,50)(H3,42,44,45)/t33?,35-,36+,37-,41?/m1/s1.
What are the key properties of 3-[[(7R,8S,9S)-6-[(3-amino-1H-indazol-5-yl)methyl]-8,9-dihydroxy-5-oxo-2,7-diphenyl-4,6-diazaspiro[2.6]nonan-4-yl]methyl]-N-(2-diethoxyphosphorylethyl)benzamide?
3-[[(7R,8S,9S)-6-[(3-amino-1H-indazol-5-yl)methyl]-8,9-dihydroxy-5-oxo-2,7-diphenyl-4,6-diazaspiro[2.6]nonan-4-yl]methyl]-N-(2-diethoxyphosphorylethyl)benzamide has a molecular weight of 766.84 g/mol, XLogP of 5.97, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(7R,8S,9S)-6-[(3-amino-1H-indazol-5-yl)methyl]-8,9-dihydroxy-5-oxo-2,7-diphenyl-4,6-diazaspiro[2.6]nonan-4-yl]methyl]-N-(2-diethoxyphosphorylethyl)benzamide is sourced from PubChem (CID 143072814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).