(2S)-1-[5-(2-amino-4-formyl-3H-1-benzazepin-8-yl)pyridine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide

C23H23N5O3 — CID 163402839

IUPAC(2S)-1-[5-(2-amino-4-formyl-3H-1-benzazepin-8-yl)pyridine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(-c2ccc3c(c2)N=C(N)CC(C=O)=C3)cn1
InChIInChI=1S/C23H23N5O3/c1-25-22(30)20-3-2-8-28(20)23(31)18-7-6-17(12-26-18)15-4-5-16-9-14(13-29)10-21(24)27-19(16)11-15/h4-7,9,11-13,20H,2-3,8,10H2,1H3,(H2,24,27)(H,25,30)/t20-/m0/s1
InChIKeyPDZRBAMMRIBFAG-FQEVSTJZSA-N
MW417.47 g/mol
LogP2.07
Rot. Bonds4

About (2S)-1-[5-(2-amino-4-formyl-3H-1-benzazepin-8-yl)pyridine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide

(2S)-1-[5-(2-amino-4-formyl-3H-1-benzazepin-8-yl)pyridine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 163402839) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is (2S)-1-[5-(2-amino-4-formyl-3H-1-benzazepin-8-yl)pyridine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[5-(2-amino-4-formyl-3H-1-benzazepin-8-yl)pyridine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID163402839
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name(2S)-1-[5-(2-amino-4-formyl-3H-1-benzazepin-8-yl)pyridine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(-c2ccc3c(c2)N=C(N)CC(C=O)=C3)cn1
InChIInChI=1S/C23H23N5O3/c1-25-22(30)20-3-2-8-28(20)23(31)18-7-6-17(12-26-18)15-4-5-16-9-14(13-29)10-21(24)27-19(16)11-15/h4-7,9,11-13,20H,2-3,8,10H2,1H3,(H2,24,27)(H,25,30)/t20-/m0/s1
InChIKeyPDZRBAMMRIBFAG-FQEVSTJZSA-N
XLogP2.07
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R)-1-[5-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 164797168
1-(5-bromopyridine-2-carbonyl)-N-methylpyrrolidine-2-carboxamide
CID 62953067
4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[5-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorocyclohexane-1-sulfonic acid
CID 164797157
1-(5-amino-2-methylpyridine-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
CID 54979008
2-amino-N-ethoxy-8-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]-N-propyl-3H-1-benzazepine-4-carboxamide
CID 167106987
1-(5-amino-1-methylpyrazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide
CID 113288544
1-(4-amino-3-fluorobenzoyl)-N-methylpyrrolidine-2-carboxamide
CID 62681861
1-(5-amino-2-fluorobenzoyl)-N-methylpyrrolidine-2-carboxamide
CID 54978967
1-(4-amino-1-methylpyrazole-5-carbonyl)-N-methylpiperidine-2-carboxamide
CID 65359724
1-(4-amino-2-chlorobenzoyl)-N-methylpyrrolidine-2-carboxamide
CID 61114622
1-[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 66390837
1-(2-amino-4-fluorobenzoyl)-N-methylpiperidine-2-carboxamide
CID 63110168

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-(2-amino-4-formyl-3H-1-benzazepin-8-yl)pyridine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[5-(2-amino-4-formyl-3H-1-benzazepin-8-yl)pyridine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide (CID 163402839) is (2S)-1-[5-(2-amino-4-formyl-3H-1-benzazepin-8-yl)pyridine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[5-(2-amino-4-formyl-3H-1-benzazepin-8-yl)pyridine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[5-(2-amino-4-formyl-3H-1-benzazepin-8-yl)pyridine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1CCCN1C(=O)c1ccc(-c2ccc3c(c2)N=C(N)CC(C=O)=C3)cn1.
What is the InChIKey of (2S)-1-[5-(2-amino-4-formyl-3H-1-benzazepin-8-yl)pyridine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is PDZRBAMMRIBFAG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-25-22(30)20-3-2-8-28(20)23(31)18-7-6-17(12-26-18)15-4-5-16-9-14(13-29)10-21(24)27-19(16)11-15/h4-7,9,11-13,20H,2-3,8,10H2,1H3,(H2,24,27)(H,25,30)/t20-/m0/s1.
What are the key properties of (2S)-1-[5-(2-amino-4-formyl-3H-1-benzazepin-8-yl)pyridine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide?
(2S)-1-[5-(2-amino-4-formyl-3H-1-benzazepin-8-yl)pyridine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-(2-amino-4-formyl-3H-1-benzazepin-8-yl)pyridine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163402839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).