CID 162186385

C48H43BN4NaO6 — CID 162186385

IUPAC—
SMILESCOc1cc2c(cc1OCc1ccccc1)N=C[C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1ccccc1)NC[C@@H]1Cc3ccccc3N1C2=O.[B].[H-].[Na+]
InChIInChI=1S/C24H22N2O3.C24H20N2O3.B.Na.H/c2*1-28-22-12-19-20(13-23(22)29-15-16-7-3-2-4-8-16)25-14-18-11-17-9-5-6-10-21(17)26(18)24(19)27;;;/h2-10,12-13,18,25H,11,14-15H2,1H3;2-10,12-14,18H,11,15H2,1H3;;;/q;;;+1;-1/t2*18-;;;/m00.../s1
InChIKeyWDHGXXVUWMPDKK-RNKVRVRLSA-N
MW805.70 g/mol
LogP5.57
Rot. Bonds8

About CID 162186385

CID 162186385 (PubChem CID 162186385) has the molecular formula C48H43BN4NaO6 and a molecular weight of 805.70 g/mol.

Molecular Properties

Compound NameCID 162186385
PubChem CID162186385
Molecular FormulaC48H43BN4NaO6
Molecular Weight805.70 g/mol
Exact Mass805.32
IUPAC Name—
SMILESCOc1cc2c(cc1OCc1ccccc1)N=C[C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1ccccc1)NC[C@@H]1Cc3ccccc3N1C2=O.[B].[H-].[Na+]
InChIInChI=1S/C24H22N2O3.C24H20N2O3.B.Na.H/c2*1-28-22-12-19-20(13-23(22)29-15-16-7-3-2-4-8-16)25-14-18-11-17-9-5-6-10-21(17)26(18)24(19)27;;;/h2-10,12-13,18,25H,11,14-15H2,1H3;2-10,12-14,18H,11,15H2,1H3;;;/q;;;+1;-1/t2*18-;;;/m00.../s1
InChIKeyWDHGXXVUWMPDKK-RNKVRVRLSA-N
XLogP5.57
TPSA101.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.70
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

9-[3-[(9-ethenyl-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 91564838
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 126589692
3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 118928019
(12aS)-9-[(E)-2-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-methyl-4-oxohept-2-enoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 126589858
2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]acetic acid
CID 158530633
9-[[3-[(dimethylamino)methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 153369981
4-[[(12aS)-9-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethylsulfanylmethoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-2-yl]oxy]-4-oxobutanoic acid
CID 134170627
N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-(2-methyl-2-sulfanylpropyl)propanamide
CID 123702984
(12aR)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 118001051
1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-3-[2-methyl-2-(pyridin-2-yldisulfanyl)propyl]urea
CID 126589786
(2,5-dioxopyrrolidin-1-yl) 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]butanoate
CID 88917779
(12aS)-8,9-dimethoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 90260204

Frequently Asked Questions

What is the IUPAC name of CID 162186385?
The IUPAC name of CID 162186385 (CID 162186385) is not available.
What is the SMILES notation for CID 162186385?
The canonical SMILES for CID 162186385 is COc1cc2c(cc1OCc1ccccc1)N=C[C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1ccccc1)NC[C@@H]1Cc3ccccc3N1C2=O.[B].[H-].[Na+].
What is the InChIKey of CID 162186385?
The InChIKey is WDHGXXVUWMPDKK-RNKVRVRLSA-N. The full InChI is InChI=1S/C24H22N2O3.C24H20N2O3.B.Na.H/c2*1-28-22-12-19-20(13-23(22)29-15-16-7-3-2-4-8-16)25-14-18-11-17-9-5-6-10-21(17)26(18)24(19)27;;;/h2-10,12-13,18,25H,11,14-15H2,1H3;2-10,12-14,18H,11,15H2,1H3;;;/q;;;+1;-1/t2*18-;;;/m00.../s1.
What are the key properties of CID 162186385?
CID 162186385 has a molecular weight of 805.70 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162186385 is sourced from PubChem (CID 162186385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).