N-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-(3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethyl]carbamoyl]formamide

C29H27N5O4 — CID 88974053

IUPACN-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-(3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethyl]carbamoyl]formamide
SMILESCn1cc(-c2ccc([C@H](CN3Cc4ccc(OCc5ccccc5)cc4C3=O)NC(=O)NC=O)cc2)cn1
InChIInChI=1S/C29H27N5O4/c1-33-15-24(14-31-33)21-7-9-22(10-8-21)27(32-29(37)30-19-35)17-34-16-23-11-12-25(13-26(23)28(34)36)38-18-20-5-3-2-4-6-20/h2-15,19,27H,16-18H2,1H3,(H2,30,32,35,37)/t27-/m0/s1
InChIKeyWCLGIWUZPXWOOK-MHZLTWQESA-N
MW509.57 g/mol
LogP3.82
Rot. Bonds9

About N-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-(3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethyl]carbamoyl]formamide

N-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-(3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethyl]carbamoyl]formamide (PubChem CID 88974053) has the molecular formula C29H27N5O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is N-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-(3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethyl]carbamoyl]formamide.

Molecular Properties

Compound NameN-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-(3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethyl]carbamoyl]formamide
PubChem CID88974053
Molecular FormulaC29H27N5O4
Molecular Weight509.57 g/mol
Exact Mass509.21
IUPAC NameN-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-(3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethyl]carbamoyl]formamide
SMILESCn1cc(-c2ccc([C@H](CN3Cc4ccc(OCc5ccccc5)cc4C3=O)NC(=O)NC=O)cc2)cn1
InChIInChI=1S/C29H27N5O4/c1-33-15-24(14-31-33)21-7-9-22(10-8-21)27(32-29(37)30-19-35)17-34-16-23-11-12-25(13-26(23)28(34)36)38-18-20-5-3-2-4-6-20/h2-15,19,27H,16-18H2,1H3,(H2,30,32,35,37)/t27-/m0/s1
InChIKeyWCLGIWUZPXWOOK-MHZLTWQESA-N
XLogP3.82
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 53.82
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

N-[[(1R)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[4-[5-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]ethyl]carbamoyl]formamide
CID 88973858
N-[[(1R)-2-[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]ethyl]carbamoyl]formamide
CID 88973936
N-[[(1R)-1-(3-chloro-4-hydroxyphenyl)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide
CID 89205593
N-[[(1S)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-(1H-pyrazol-5-yl)ethyl]carbamoyl]formamide
CID 89205741
N-[[(1R)-1-[4-[7-(cyclopropylmethyl)purin-6-yl]phenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide
CID 89093416
N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]-3-phenylpropanamide
CID 163286463
N-[[3-(1-methylpyrazol-4-yl)-5-phenylmethoxyphenyl]methyl]ethanamine
CID 170995040
N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(6-pyrimidin-5-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide
CID 89180376
N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide
CID 88570046
N-[[(2R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide
CID 89039771
1-methyl-4-phenylmethoxypyrazole
CID 84661432
methyl 2-[5-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetate
CID 10019439

Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-(3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethyl]carbamoyl]formamide?
The IUPAC name of N-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-(3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethyl]carbamoyl]formamide (CID 88974053) is N-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-(3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethyl]carbamoyl]formamide.
What is the SMILES notation for N-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-(3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethyl]carbamoyl]formamide?
The canonical SMILES for N-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-(3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethyl]carbamoyl]formamide is Cn1cc(-c2ccc([C@H](CN3Cc4ccc(OCc5ccccc5)cc4C3=O)NC(=O)NC=O)cc2)cn1.
What is the InChIKey of N-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-(3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethyl]carbamoyl]formamide?
The InChIKey is WCLGIWUZPXWOOK-MHZLTWQESA-N. The full InChI is InChI=1S/C29H27N5O4/c1-33-15-24(14-31-33)21-7-9-22(10-8-21)27(32-29(37)30-19-35)17-34-16-23-11-12-25(13-26(23)28(34)36)38-18-20-5-3-2-4-6-20/h2-15,19,27H,16-18H2,1H3,(H2,30,32,35,37)/t27-/m0/s1.
What are the key properties of N-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-(3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethyl]carbamoyl]formamide?
N-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-(3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethyl]carbamoyl]formamide has a molecular weight of 509.57 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-(3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethyl]carbamoyl]formamide is sourced from PubChem (CID 88974053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).