N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,4-dimethyl-6-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide

C20H27N5O3 — CID 166419069

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,4-dimethyl-6-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide
SMILESC#CCCC1(CCNC(=O)c2c(C)cc(=O)n(CC(=O)NC(C)C)c2C)N=N1
InChIInChI=1S/C20H27N5O3/c1-6-7-8-20(23-24-20)9-10-21-19(28)18-14(4)11-17(27)25(15(18)5)12-16(26)22-13(2)3/h1,11,13H,7-10,12H2,2-5H3,(H,21,28)(H,22,26)
InChIKeyKVNSDEYASKBLEV-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.69
Rot. Bonds9

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,4-dimethyl-6-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,4-dimethyl-6-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide (PubChem CID 166419069) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,4-dimethyl-6-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,4-dimethyl-6-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide
PubChem CID166419069
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,4-dimethyl-6-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide
SMILESC#CCCC1(CCNC(=O)c2c(C)cc(=O)n(CC(=O)NC(C)C)c2C)N=N1
InChIInChI=1S/C20H27N5O3/c1-6-7-8-20(23-24-20)9-10-21-19(28)18-14(4)11-17(27)25(15(18)5)12-16(26)22-13(2)3/h1,11,13H,7-10,12H2,2-5H3,(H,21,28)(H,22,26)
InChIKeyKVNSDEYASKBLEV-UHFFFAOYSA-N
XLogP1.69
TPSA104.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,4-dimethyl-6-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,4-dimethyl-6-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide (CID 166419069) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,4-dimethyl-6-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,4-dimethyl-6-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,4-dimethyl-6-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide is C#CCCC1(CCNC(=O)c2c(C)cc(=O)n(CC(=O)NC(C)C)c2C)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,4-dimethyl-6-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide?
The InChIKey is KVNSDEYASKBLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-6-7-8-20(23-24-20)9-10-21-19(28)18-14(4)11-17(27)25(15(18)5)12-16(26)22-13(2)3/h1,11,13H,7-10,12H2,2-5H3,(H,21,28)(H,22,26).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,4-dimethyl-6-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,4-dimethyl-6-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide has a molecular weight of 385.47 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,4-dimethyl-6-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 166419069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).