deuterio(iodo)methane;methane;4-[(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)methyl]cyclohexane-1-carboxylic acid;1-pyridin-2-ylpiperazine;3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C54H75IN10O5 — CID 158016591

IUPACdeuterio(iodo)methane;methane;4-[(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)methyl]cyclohexane-1-carboxylic acid;1-pyridin-2-ylpiperazine;3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESC.O=C(O)C1CCC(CN2CCc3ccccc3NC2=O)CC1.O=C1Nc2ccccc2CCN1CC1CCC(C(=O)N2CCN(c3ccccn3)CC2)CC1.[2H]CI.c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C26H33N5O2.C17H22N2O3.C9H13N3.CH3I.CH4/c32-25(30-17-15-29(16-18-30)24-7-3-4-13-27-24)22-10-8-20(9-11-22)19-31-14-12-21-5-1-2-6-23(21)28-26(31)33;20-16(21)14-7-5-12(6-8-14)11-19-10-9-13-3-1-2-4-15(13)18-17(19)22;1-2-4-11-9(3-1)12-7-5-10-6-8-12;1-2;/h1-7,13,20,22H,8-12,14-19H2,(H,28,33);1-4,12,14H,5-11H2,(H,18,22)(H,20,21);1-4,10H,5-8H2;1H3;1H4/i;;;1D;
InChIKeyFFNUPIQBIGKRTP-JLMMQWLNSA-N
MW1072.17 g/mol
LogP8.77
Rot. Bonds8

About deuterio(iodo)methane;methane;4-[(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)methyl]cyclohexane-1-carboxylic acid;1-pyridin-2-ylpiperazine;3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

deuterio(iodo)methane;methane;4-[(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)methyl]cyclohexane-1-carboxylic acid;1-pyridin-2-ylpiperazine;3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 158016591) has the molecular formula C54H75IN10O5 and a molecular weight of 1072.17 g/mol. Its IUPAC name is deuterio(iodo)methane;methane;4-[(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)methyl]cyclohexane-1-carboxylic acid;1-pyridin-2-ylpiperazine;3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Namedeuterio(iodo)methane;methane;4-[(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)methyl]cyclohexane-1-carboxylic acid;1-pyridin-2-ylpiperazine;3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID158016591
Molecular FormulaC54H75IN10O5
Molecular Weight1072.17 g/mol
Exact Mass1071.50
IUPAC Namedeuterio(iodo)methane;methane;4-[(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)methyl]cyclohexane-1-carboxylic acid;1-pyridin-2-ylpiperazine;3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESC.O=C(O)C1CCC(CN2CCc3ccccc3NC2=O)CC1.O=C1Nc2ccccc2CCN1CC1CCC(C(=O)N2CCN(c3ccccn3)CC2)CC1.[2H]CI.c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C26H33N5O2.C17H22N2O3.C9H13N3.CH3I.CH4/c32-25(30-17-15-29(16-18-30)24-7-3-4-13-27-24)22-10-8-20(9-11-22)19-31-14-12-21-5-1-2-6-23(21)28-26(31)33;20-16(21)14-7-5-12(6-8-14)11-19-10-9-13-3-1-2-4-15(13)18-17(19)22;1-2-4-11-9(3-1)12-7-5-10-6-8-12;1-2;/h1-7,13,20,22H,8-12,14-19H2,(H,28,33);1-4,12,14H,5-11H2,(H,18,22)(H,20,21);1-4,10H,5-8H2;1H3;1H4/i;;;1D;
InChIKeyFFNUPIQBIGKRTP-JLMMQWLNSA-N
XLogP8.77
TPSA166.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.17
LogP ≤ 58.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze deuterio(iodo)methane;methane;4-[(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)methyl]cyclohexane-1-carboxylic acid;1-pyridin-2-ylpiperazine;3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one 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

(4-propan-2-ylcyclohexyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 167400923
(3R)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42580748
3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42650324
3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-2H-naphthalen-1-one
CID 110677769
5-propyl-9-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
CID 110199454
[(2S,4S)-2-methylpiperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 120631278
6,7-diethoxy-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione
CID 22588222
oxolan-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854828
3-piperidin-1-yl-4-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione
CID 5309896
1-(2-phenylethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 51143749
(1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 56809257
cyclohexyl-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]methanone
CID 52507166

Frequently Asked Questions

What is the IUPAC name of deuterio(iodo)methane;methane;4-[(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)methyl]cyclohexane-1-carboxylic acid;1-pyridin-2-ylpiperazine;3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of deuterio(iodo)methane;methane;4-[(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)methyl]cyclohexane-1-carboxylic acid;1-pyridin-2-ylpiperazine;3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 158016591) is deuterio(iodo)methane;methane;4-[(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)methyl]cyclohexane-1-carboxylic acid;1-pyridin-2-ylpiperazine;3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for deuterio(iodo)methane;methane;4-[(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)methyl]cyclohexane-1-carboxylic acid;1-pyridin-2-ylpiperazine;3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for deuterio(iodo)methane;methane;4-[(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)methyl]cyclohexane-1-carboxylic acid;1-pyridin-2-ylpiperazine;3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is C.O=C(O)C1CCC(CN2CCc3ccccc3NC2=O)CC1.O=C1Nc2ccccc2CCN1CC1CCC(C(=O)N2CCN(c3ccccn3)CC2)CC1.[2H]CI.c1ccc(N2CCNCC2)nc1.
What is the InChIKey of deuterio(iodo)methane;methane;4-[(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)methyl]cyclohexane-1-carboxylic acid;1-pyridin-2-ylpiperazine;3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is FFNUPIQBIGKRTP-JLMMQWLNSA-N. The full InChI is InChI=1S/C26H33N5O2.C17H22N2O3.C9H13N3.CH3I.CH4/c32-25(30-17-15-29(16-18-30)24-7-3-4-13-27-24)22-10-8-20(9-11-22)19-31-14-12-21-5-1-2-6-23(21)28-26(31)33;20-16(21)14-7-5-12(6-8-14)11-19-10-9-13-3-1-2-4-15(13)18-17(19)22;1-2-4-11-9(3-1)12-7-5-10-6-8-12;1-2;/h1-7,13,20,22H,8-12,14-19H2,(H,28,33);1-4,12,14H,5-11H2,(H,18,22)(H,20,21);1-4,10H,5-8H2;1H3;1H4/i;;;1D;.
What are the key properties of deuterio(iodo)methane;methane;4-[(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)methyl]cyclohexane-1-carboxylic acid;1-pyridin-2-ylpiperazine;3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
deuterio(iodo)methane;methane;4-[(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)methyl]cyclohexane-1-carboxylic acid;1-pyridin-2-ylpiperazine;3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 1072.17 g/mol, XLogP of 8.77, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(iodo)methane;methane;4-[(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)methyl]cyclohexane-1-carboxylic acid;1-pyridin-2-ylpiperazine;3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 158016591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).