5-(hydroxymethyl)-N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]pyrrolidin-2-yl]methyl]furan-2-carboxamide

C24H31N3O4 — CID 171385641

IUPAC5-(hydroxymethyl)-N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]pyrrolidin-2-yl]methyl]furan-2-carboxamide
SMILESCN1[C@@H](CC(=O)N2CCCc3ccccc3C2)CC[C@H]1CNC(=O)c1ccc(CO)o1
InChIInChI=1S/C24H31N3O4/c1-26-19(8-9-20(26)14-25-24(30)22-11-10-21(16-28)31-22)13-23(29)27-12-4-7-17-5-2-3-6-18(17)15-27/h2-3,5-6,10-11,19-20,28H,4,7-9,12-16H2,1H3,(H,25,30)/t19-,20+/m1/s1
InChIKeyULWZMYRJYLKEHE-UXHICEINSA-N
MW425.53 g/mol
LogP2.33
Rot. Bonds6

About 5-(hydroxymethyl)-N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]pyrrolidin-2-yl]methyl]furan-2-carboxamide

5-(hydroxymethyl)-N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]pyrrolidin-2-yl]methyl]furan-2-carboxamide (PubChem CID 171385641) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 5-(hydroxymethyl)-N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]pyrrolidin-2-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(hydroxymethyl)-N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]pyrrolidin-2-yl]methyl]furan-2-carboxamide
PubChem CID171385641
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name5-(hydroxymethyl)-N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]pyrrolidin-2-yl]methyl]furan-2-carboxamide
SMILESCN1[C@@H](CC(=O)N2CCCc3ccccc3C2)CC[C@H]1CNC(=O)c1ccc(CO)o1
InChIInChI=1S/C24H31N3O4/c1-26-19(8-9-20(26)14-25-24(30)22-11-10-21(16-28)31-22)13-23(29)27-12-4-7-17-5-2-3-6-18(17)15-27/h2-3,5-6,10-11,19-20,28H,4,7-9,12-16H2,1H3,(H,25,30)/t19-,20+/m1/s1
InChIKeyULWZMYRJYLKEHE-UXHICEINSA-N
XLogP2.33
TPSA86.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(hydroxymethyl)-N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]pyrrolidin-2-yl]methyl]furan-2-carboxamide with MolForge

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylsulfanylfuran-2-carboxamide
CID 86940586
2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166615577
N-[[(2R,5S)-5-[2-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]acetamide
CID 170505723
(E)-N-[[(2S,5R)-1-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3-phenylprop-2-enamide
CID 165426080
2-piperidin-3-yl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63153568
2-ethoxy-N-[[(2S,5R)-1-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]benzamide
CID 166620853
4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one
CID 63153399
2-(cyclopropylmethylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 71940480
N-[(5-chlorofuran-2-yl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
CID 166191822
N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947702
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 125170468
4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]piperazin-2-one
CID 157013730

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]pyrrolidin-2-yl]methyl]furan-2-carboxamide?
The IUPAC name of 5-(hydroxymethyl)-N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]pyrrolidin-2-yl]methyl]furan-2-carboxamide (CID 171385641) is 5-(hydroxymethyl)-N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]pyrrolidin-2-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-(hydroxymethyl)-N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]pyrrolidin-2-yl]methyl]furan-2-carboxamide?
The canonical SMILES for 5-(hydroxymethyl)-N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]pyrrolidin-2-yl]methyl]furan-2-carboxamide is CN1[C@@H](CC(=O)N2CCCc3ccccc3C2)CC[C@H]1CNC(=O)c1ccc(CO)o1.
What is the InChIKey of 5-(hydroxymethyl)-N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]pyrrolidin-2-yl]methyl]furan-2-carboxamide?
The InChIKey is ULWZMYRJYLKEHE-UXHICEINSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-26-19(8-9-20(26)14-25-24(30)22-11-10-21(16-28)31-22)13-23(29)27-12-4-7-17-5-2-3-6-18(17)15-27/h2-3,5-6,10-11,19-20,28H,4,7-9,12-16H2,1H3,(H,25,30)/t19-,20+/m1/s1.
What are the key properties of 5-(hydroxymethyl)-N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]pyrrolidin-2-yl]methyl]furan-2-carboxamide?
5-(hydroxymethyl)-N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]pyrrolidin-2-yl]methyl]furan-2-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]pyrrolidin-2-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 171385641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).