N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide

C26H32N4O5 — CID 126417886

IUPACN-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
SMILESCOc1ccc(CN2CCC(NC(=O)CC[C@H]3NC(=O)c4ccccc4NC3=O)CC2)cc1OC
InChIInChI=1S/C26H32N4O5/c1-34-22-9-7-17(15-23(22)35-2)16-30-13-11-18(12-14-30)27-24(31)10-8-21-26(33)28-20-6-4-3-5-19(20)25(32)29-21/h3-7,9,15,18,21H,8,10-14,16H2,1-2H3,(H,27,31)(H,28,33)(H,29,32)/t21-/m1/s1
InChIKeyVKFXGVISQUDXQB-OAQYLSRUSA-N
MW480.57 g/mol
LogP2.32
Rot. Bonds8

About N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide

N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 126417886) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound NameN-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
PubChem CID126417886
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC NameN-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
SMILESCOc1ccc(CN2CCC(NC(=O)CC[C@H]3NC(=O)c4ccccc4NC3=O)CC2)cc1OC
InChIInChI=1S/C26H32N4O5/c1-34-22-9-7-17(15-23(22)35-2)16-30-13-11-18(12-14-30)27-24(31)10-8-21-26(33)28-20-6-4-3-5-19(20)25(32)29-21/h3-7,9,15,18,21H,8,10-14,16H2,1-2H3,(H,27,31)(H,28,33)(H,29,32)/t21-/m1/s1
InChIKeyVKFXGVISQUDXQB-OAQYLSRUSA-N
XLogP2.32
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 97161765
N-[(4S)-2,2-dimethyloxan-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 96544465
(3R)-3-[3-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 124860400
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide
CID 110210406
ethyl 4-[[2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetyl]amino]piperidine-1-carboxylate
CID 110209725
methyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate
CID 94331185
1'-[(3,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one;hydrochloride
CID 171670041
N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
CID 110209782
(3R)-3-[2-oxo-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 51829693

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide (CID 126417886) is N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide is COc1ccc(CN2CCC(NC(=O)CC[C@H]3NC(=O)c4ccccc4NC3=O)CC2)cc1OC.
What is the InChIKey of N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is VKFXGVISQUDXQB-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-34-22-9-7-17(15-23(22)35-2)16-30-13-11-18(12-14-30)27-24(31)10-8-21-26(33)28-20-6-4-3-5-19(20)25(32)29-21/h3-7,9,15,18,21H,8,10-14,16H2,1-2H3,(H,27,31)(H,28,33)(H,29,32)/t21-/m1/s1.
What are the key properties of N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 480.57 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 126417886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).