N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide

C24H25N5O4 — CID 89039812

IUPACN-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@H](C#Cc1cncc(N3CCCC3)c1)NC(=O)NC=O)C2
InChIInChI=1S/C24H25N5O4/c1-33-21-7-5-18-14-29(23(31)22(18)11-21)15-19(27-24(32)26-16-30)6-4-17-10-20(13-25-12-17)28-8-2-3-9-28/h5,7,10-13,16,19H,2-3,8-9,14-15H2,1H3,(H2,26,27,30,32)/t19-/m1/s1
InChIKeyKIAXRVCJSFQYRM-LJQANCHMSA-N
MW447.50 g/mol
LogP1.52
Rot. Bonds6

About N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide

N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide (PubChem CID 89039812) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide.

Molecular Properties

Compound NameN-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide
PubChem CID89039812
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC NameN-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@H](C#Cc1cncc(N3CCCC3)c1)NC(=O)NC=O)C2
InChIInChI=1S/C24H25N5O4/c1-33-21-7-5-18-14-29(23(31)22(18)11-21)15-19(27-24(32)26-16-30)6-4-17-10-20(13-25-12-17)28-8-2-3-9-28/h5,7,10-13,16,19H,2-3,8-9,14-15H2,1H3,(H2,26,27,30,32)/t19-/m1/s1
InChIKeyKIAXRVCJSFQYRM-LJQANCHMSA-N
XLogP1.52
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide?
The IUPAC name of N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide (CID 89039812) is N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide.
What is the SMILES notation for N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide?
The canonical SMILES for N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide is COc1ccc2c(c1)C(=O)N(C[C@@H](C#Cc1cncc(N3CCCC3)c1)NC(=O)NC=O)C2.
What is the InChIKey of N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide?
The InChIKey is KIAXRVCJSFQYRM-LJQANCHMSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-33-21-7-5-18-14-29(23(31)22(18)11-21)15-19(27-24(32)26-16-30)6-4-17-10-20(13-25-12-17)28-8-2-3-9-28/h5,7,10-13,16,19H,2-3,8-9,14-15H2,1H3,(H2,26,27,30,32)/t19-/m1/s1.
What are the key properties of N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide?
N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide has a molecular weight of 447.50 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide is sourced from PubChem (CID 89039812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).