N-ethyl-N-[2-[ethyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide

C30H35N5O4 — CID 10816038

IUPACN-ethyl-N-[2-[ethyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide
SMILESCCN(CCN(CC)C(=O)CCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)Cc1cccc(OC)c1
InChIInChI=1S/C30H35N5O4/c1-4-33(21-22-10-8-11-23(20-22)39-3)18-19-34(5-2)27(36)15-16-28(37)35-26-14-7-6-12-24(26)30(38)32-25-13-9-17-31-29(25)35/h6-14,17,20H,4-5,15-16,18-19,21H2,1-3H3,(H,32,38)
InChIKeySXKTWTHUFSXSNA-UHFFFAOYSA-N
MW529.64 g/mol
LogP4.47
Rot. Bonds11

About N-ethyl-N-[2-[ethyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide

N-ethyl-N-[2-[ethyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide (PubChem CID 10816038) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is N-ethyl-N-[2-[ethyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[ethyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide
PubChem CID10816038
Molecular FormulaC30H35N5O4
Molecular Weight529.64 g/mol
Exact Mass529.27
IUPAC NameN-ethyl-N-[2-[ethyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide
SMILESCCN(CCN(CC)C(=O)CCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)Cc1cccc(OC)c1
InChIInChI=1S/C30H35N5O4/c1-4-33(21-22-10-8-11-23(20-22)39-3)18-19-34(5-2)27(36)15-16-28(37)35-26-14-7-6-12-24(26)30(38)32-25-13-9-17-31-29(25)35/h6-14,17,20H,4-5,15-16,18-19,21H2,1-3H3,(H,32,38)
InChIKeySXKTWTHUFSXSNA-UHFFFAOYSA-N
XLogP4.47
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-ethyl-N-[2-[ethyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide with MolForge

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Related Compounds

11-[6-[cyclohexyl(methyl)amino]hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 15924290
N-benzyl-N-[(3-methoxyphenyl)methyl]ethanamine
CID 70971804
methyl 3-[ethyl-[2-(3-methoxyphenyl)acetyl]amino]propanoate
CID 61009469
11-[4-[3-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 15925629
2-(4-butoxyphenoxy)-N-[2-(diethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]acetamide;hydrochloride
CID 21119882
11-[3-[3-(dimethylamino)propyl]piperidine-1-carbonyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14369633
11-[2-[6-[methyl-[8-[methyl-[6-[[2-oxo-2-(5-oxo-6H-pyrido[3,2-c][1,5]benzodiazepin-11-yl)ethyl]amino]hexyl]amino]octyl]amino]hexylamino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
CID 10557581
10-bromo-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 22156753
N-(2-chloroethyl)-N-ethyl-2-(3-methoxyphenyl)acetamide
CID 63395047
4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one
CID 60648128
1-(diethylamino)-6-(3-methoxyphenyl)hexan-3-one;nitroxyl
CID 86733483
4-[(2R)-2-[(3-methoxyphenyl)methyl-methylamino]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8789013

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[ethyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide?
The IUPAC name of N-ethyl-N-[2-[ethyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide (CID 10816038) is N-ethyl-N-[2-[ethyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide.
What is the SMILES notation for N-ethyl-N-[2-[ethyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide?
The canonical SMILES for N-ethyl-N-[2-[ethyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide is CCN(CCN(CC)C(=O)CCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)Cc1cccc(OC)c1.
What is the InChIKey of N-ethyl-N-[2-[ethyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide?
The InChIKey is SXKTWTHUFSXSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-4-33(21-22-10-8-11-23(20-22)39-3)18-19-34(5-2)27(36)15-16-28(37)35-26-14-7-6-12-24(26)30(38)32-25-13-9-17-31-29(25)35/h6-14,17,20H,4-5,15-16,18-19,21H2,1-3H3,(H,32,38).
What are the key properties of N-ethyl-N-[2-[ethyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide?
N-ethyl-N-[2-[ethyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide has a molecular weight of 529.64 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[ethyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide is sourced from PubChem (CID 10816038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).