methane;methyl 2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;methyl 2-[4-methyl-3-oxo-7-(pyridin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

C60H80N12O12 — CID 158720253

IUPACmethane;methyl 2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;methyl 2-[4-methyl-3-oxo-7-(pyridin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESC.CN1Cc2cc(C(=O)NCC3CCCNC3)ccc2NC(CC(=O)O)C1=O.COC(=O)CC1Nc2ccc(C(=O)NCC3CCCNC3)cc2CN(C)C1=O.COC(=O)CC1Nc2ccc(C(=O)NCc3cccnc3)cc2CN(C)C1=O
InChIInChI=1S/C20H28N4O4.C20H22N4O4.C19H26N4O4.CH4/c2*1-24-12-15-8-14(19(26)22-11-13-4-3-7-21-10-13)5-6-16(15)23-17(20(24)27)9-18(25)28-2;1-23-11-14-7-13(18(26)21-10-12-3-2-6-20-9-12)4-5-15(14)22-16(19(23)27)8-17(24)25;/h5-6,8,13,17,21,23H,3-4,7,9-12H2,1-2H3,(H,22,26);3-8,10,17,23H,9,11-12H2,1-2H3,(H,22,26);4-5,7,12,16,20,22H,2-3,6,8-11H2,1H3,(H,21,26)(H,24,25);1H4
InChIKeyIJVDKGQPHYHVKT-UHFFFAOYSA-N
MW1161.37 g/mol
LogP3.34
Rot. Bonds15

About methane;methyl 2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;methyl 2-[4-methyl-3-oxo-7-(pyridin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

methane;methyl 2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;methyl 2-[4-methyl-3-oxo-7-(pyridin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 158720253) has the molecular formula C60H80N12O12 and a molecular weight of 1161.37 g/mol. Its IUPAC name is methane;methyl 2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;methyl 2-[4-methyl-3-oxo-7-(pyridin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Namemethane;methyl 2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;methyl 2-[4-methyl-3-oxo-7-(pyridin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID158720253
Molecular FormulaC60H80N12O12
Molecular Weight1161.37 g/mol
Exact Mass1160.60
IUPAC Namemethane;methyl 2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;methyl 2-[4-methyl-3-oxo-7-(pyridin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESC.CN1Cc2cc(C(=O)NCC3CCCNC3)ccc2NC(CC(=O)O)C1=O.COC(=O)CC1Nc2ccc(C(=O)NCC3CCCNC3)cc2CN(C)C1=O.COC(=O)CC1Nc2ccc(C(=O)NCc3cccnc3)cc2CN(C)C1=O
InChIInChI=1S/C20H28N4O4.C20H22N4O4.C19H26N4O4.CH4/c2*1-24-12-15-8-14(19(26)22-11-13-4-3-7-21-10-13)5-6-16(15)23-17(20(24)27)9-18(25)28-2;1-23-11-14-7-13(18(26)21-10-12-3-2-6-20-9-12)4-5-15(14)22-16(19(23)27)8-17(24)25;/h5-6,8,13,17,21,23H,3-4,7,9-12H2,1-2H3,(H,22,26);3-8,10,17,23H,9,11-12H2,1-2H3,(H,22,26);4-5,7,12,16,20,22H,2-3,6,8-11H2,1H3,(H,21,26)(H,24,25);1H4
InChIKeyIJVDKGQPHYHVKT-UHFFFAOYSA-N
XLogP3.34
TPSA311.17 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.37
LogP ≤ 53.34
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Analyze methane;methyl 2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;methyl 2-[4-methyl-3-oxo-7-(pyridin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid with MolForge

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Related Compounds

2-[4-methyl-7-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 20871404
2-piperidin-3-yl-N-(pyridin-3-ylmethyl)acetamide
CID 62675411
N-(piperidin-3-ylmethyl)-4-pyridin-3-yloxybenzamide;dihydrochloride
CID 119460334
2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 23297768
N-(piperidin-3-ylmethyl)quinoline-6-carboxamide
CID 62874382
2-(4,7-dimethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
CID 54144587
3-ethoxy-N-(2-piperidin-3-ylethyl)-4-(pyridin-3-ylmethoxy)benzamide
CID 119556374
ethyl 2-[(2S)-4-methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 150738887
1-methyl-2-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroquinoline-6-carboxamide
CID 52986188
2-[(2R)-8-[(4-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 21345306
2-(7-bromo-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
CID 57221280
1-methyl-2-oxo-N-(piperidin-3-ylmethyl)pyridine-4-carboxamide
CID 103793639

Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;methyl 2-[4-methyl-3-oxo-7-(pyridin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of methane;methyl 2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;methyl 2-[4-methyl-3-oxo-7-(pyridin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 158720253) is methane;methyl 2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;methyl 2-[4-methyl-3-oxo-7-(pyridin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for methane;methyl 2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;methyl 2-[4-methyl-3-oxo-7-(pyridin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for methane;methyl 2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;methyl 2-[4-methyl-3-oxo-7-(pyridin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is C.CN1Cc2cc(C(=O)NCC3CCCNC3)ccc2NC(CC(=O)O)C1=O.COC(=O)CC1Nc2ccc(C(=O)NCC3CCCNC3)cc2CN(C)C1=O.COC(=O)CC1Nc2ccc(C(=O)NCc3cccnc3)cc2CN(C)C1=O.
What is the InChIKey of methane;methyl 2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;methyl 2-[4-methyl-3-oxo-7-(pyridin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is IJVDKGQPHYHVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4.C20H22N4O4.C19H26N4O4.CH4/c2*1-24-12-15-8-14(19(26)22-11-13-4-3-7-21-10-13)5-6-16(15)23-17(20(24)27)9-18(25)28-2;1-23-11-14-7-13(18(26)21-10-12-3-2-6-20-9-12)4-5-15(14)22-16(19(23)27)8-17(24)25;/h5-6,8,13,17,21,23H,3-4,7,9-12H2,1-2H3,(H,22,26);3-8,10,17,23H,9,11-12H2,1-2H3,(H,22,26);4-5,7,12,16,20,22H,2-3,6,8-11H2,1H3,(H,21,26)(H,24,25);1H4.
What are the key properties of methane;methyl 2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;methyl 2-[4-methyl-3-oxo-7-(pyridin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
methane;methyl 2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;methyl 2-[4-methyl-3-oxo-7-(pyridin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 1161.37 g/mol, XLogP of 3.34, 15 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;methyl 2-[4-methyl-3-oxo-7-(pyridin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate;2-[4-methyl-3-oxo-7-(piperidin-3-ylmethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 158720253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).