[(2S)-1-[4-[(6-hydroxy-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoyl]pyrrolidin-2-yl]methyloxidanium

C24H26N5O3+ — CID 152824659

IUPAC[(2S)-1-[4-[(6-hydroxy-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoyl]pyrrolidin-2-yl]methyloxidanium
SMILESO=C(c1ccc(Nc2ncc3c(n2)-c2ccccc2NC(O)C3)cc1)N1CCC[C@H]1C[OH2+]
InChIInChI=1S/C24H25N5O3/c30-14-18-4-3-11-29(18)23(32)15-7-9-17(10-8-15)26-24-25-13-16-12-21(31)27-20-6-2-1-5-19(20)22(16)28-24/h1-2,5-10,13,18,21,27,30-31H,3-4,11-12,14H2,(H,25,26,28)/p+1/t18-,21?/m0/s1
InChIKeySUTRFDIHMOTTTH-YMXDCFFPSA-O
MW432.50 g/mol
LogP2.50
Rot. Bonds4

About [(2S)-1-[4-[(6-hydroxy-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoyl]pyrrolidin-2-yl]methyloxidanium

[(2S)-1-[4-[(6-hydroxy-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoyl]pyrrolidin-2-yl]methyloxidanium (PubChem CID 152824659) has the molecular formula C24H26N5O3+ and a molecular weight of 432.50 g/mol. Its IUPAC name is [(2S)-1-[4-[(6-hydroxy-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoyl]pyrrolidin-2-yl]methyloxidanium.

Molecular Properties

Compound Name[(2S)-1-[4-[(6-hydroxy-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoyl]pyrrolidin-2-yl]methyloxidanium
PubChem CID152824659
Molecular FormulaC24H26N5O3+
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name[(2S)-1-[4-[(6-hydroxy-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoyl]pyrrolidin-2-yl]methyloxidanium
SMILESO=C(c1ccc(Nc2ncc3c(n2)-c2ccccc2NC(O)C3)cc1)N1CCC[C@H]1C[OH2+]
InChIInChI=1S/C24H25N5O3/c30-14-18-4-3-11-29(18)23(32)15-7-9-17(10-8-15)26-24-25-13-16-12-21(31)27-20-6-2-1-5-19(20)22(16)28-24/h1-2,5-10,13,18,21,27,30-31H,3-4,11-12,14H2,(H,25,26,28)/p+1/t18-,21?/m0/s1
InChIKeySUTRFDIHMOTTTH-YMXDCFFPSA-O
XLogP2.50
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851377
9-chloro-2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851278
2-[4-(3-pyridin-3-ylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851381
(2-anilinopyrimidin-5-yl)-(2-ethylpiperidin-1-yl)methanone
CID 109264131
9-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851591
[3-(methylamino)azetidin-1-yl]-[4-(5H-pyrimido[5,4-d][2]benzazepin-2-ylamino)phenyl]methanone
CID 156686081
(2S)-1-[4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylpyrrolidine-2-carboxamide
CID 59851988
2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 45379491
10-bromo-2-(3,4-dimethoxyanilino)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-6-ol
CID 143213782
2-[4-(azetidin-1-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852245
N-[4-(2-ethylpyrrolidine-1-carbonyl)phenyl]acetamide
CID 110671105
2-[4-[4-(butylamino)piperazine-1-carbonyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one
CID 148585912

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[(6-hydroxy-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoyl]pyrrolidin-2-yl]methyloxidanium?
The IUPAC name of [(2S)-1-[4-[(6-hydroxy-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoyl]pyrrolidin-2-yl]methyloxidanium (CID 152824659) is [(2S)-1-[4-[(6-hydroxy-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoyl]pyrrolidin-2-yl]methyloxidanium.
What is the SMILES notation for [(2S)-1-[4-[(6-hydroxy-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoyl]pyrrolidin-2-yl]methyloxidanium?
The canonical SMILES for [(2S)-1-[4-[(6-hydroxy-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoyl]pyrrolidin-2-yl]methyloxidanium is O=C(c1ccc(Nc2ncc3c(n2)-c2ccccc2NC(O)C3)cc1)N1CCC[C@H]1C[OH2+].
What is the InChIKey of [(2S)-1-[4-[(6-hydroxy-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoyl]pyrrolidin-2-yl]methyloxidanium?
The InChIKey is SUTRFDIHMOTTTH-YMXDCFFPSA-O. The full InChI is InChI=1S/C24H25N5O3/c30-14-18-4-3-11-29(18)23(32)15-7-9-17(10-8-15)26-24-25-13-16-12-21(31)27-20-6-2-1-5-19(20)22(16)28-24/h1-2,5-10,13,18,21,27,30-31H,3-4,11-12,14H2,(H,25,26,28)/p+1/t18-,21?/m0/s1.
What are the key properties of [(2S)-1-[4-[(6-hydroxy-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoyl]pyrrolidin-2-yl]methyloxidanium?
[(2S)-1-[4-[(6-hydroxy-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoyl]pyrrolidin-2-yl]methyloxidanium has a molecular weight of 432.50 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[(6-hydroxy-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoyl]pyrrolidin-2-yl]methyloxidanium is sourced from PubChem (CID 152824659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).