1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methoxypyrrolidin-3-yl]-3-propan-2-ylurea

C17H27N5O3 — CID 146152971

IUPAC1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methoxypyrrolidin-3-yl]-3-propan-2-ylurea
SMILESC#CCCC1(CCC(=O)N2CC(NC(=O)NC(C)C)C(OC)C2)N=N1
InChIInChI=1S/C17H27N5O3/c1-5-6-8-17(20-21-17)9-7-15(23)22-10-13(14(11-22)25-4)19-16(24)18-12(2)3/h1,12-14H,6-11H2,2-4H3,(H2,18,19,24)
InChIKeyZHBUBAXIULEHDF-UHFFFAOYSA-N
MW349.44 g/mol
LogP1.28
Rot. Bonds8

About 1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methoxypyrrolidin-3-yl]-3-propan-2-ylurea

1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methoxypyrrolidin-3-yl]-3-propan-2-ylurea (PubChem CID 146152971) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methoxypyrrolidin-3-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methoxypyrrolidin-3-yl]-3-propan-2-ylurea
PubChem CID146152971
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methoxypyrrolidin-3-yl]-3-propan-2-ylurea
SMILESC#CCCC1(CCC(=O)N2CC(NC(=O)NC(C)C)C(OC)C2)N=N1
InChIInChI=1S/C17H27N5O3/c1-5-6-8-17(20-21-17)9-7-15(23)22-10-13(14(11-22)25-4)19-16(24)18-12(2)3/h1,12-14H,6-11H2,2-4H3,(H2,18,19,24)
InChIKeyZHBUBAXIULEHDF-UHFFFAOYSA-N
XLogP1.28
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-but-3-ynyldiazirin-3-yl)-1-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166419797
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidin-1-yl]propan-1-one
CID 166409404
1-[3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
CID 166417894
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 154788780
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 154787644
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]propan-1-one
CID 167822589
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methylsulfonylazetidin-3-yl)methyl]propanamide
CID 154786265
methyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-8-oxa-1-azaspiro[4.5]decane-3-carboxylate
CID 166418217
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-methoxy-3-(1-methylimidazol-2-yl)azetidin-1-yl]propan-1-one
CID 166418106
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(1-cyclobutylpiperidin-3-yl)ethyl]propanamide
CID 154775986
2-(3-but-3-ynyldiazirin-3-yl)-N-propan-2-ylacetamide
CID 139036221
(2S,4S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 167800233

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methoxypyrrolidin-3-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methoxypyrrolidin-3-yl]-3-propan-2-ylurea (CID 146152971) is 1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methoxypyrrolidin-3-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methoxypyrrolidin-3-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methoxypyrrolidin-3-yl]-3-propan-2-ylurea is C#CCCC1(CCC(=O)N2CC(NC(=O)NC(C)C)C(OC)C2)N=N1.
What is the InChIKey of 1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methoxypyrrolidin-3-yl]-3-propan-2-ylurea?
The InChIKey is ZHBUBAXIULEHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-5-6-8-17(20-21-17)9-7-15(23)22-10-13(14(11-22)25-4)19-16(24)18-12(2)3/h1,12-14H,6-11H2,2-4H3,(H2,18,19,24).
What are the key properties of 1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methoxypyrrolidin-3-yl]-3-propan-2-ylurea?
1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methoxypyrrolidin-3-yl]-3-propan-2-ylurea has a molecular weight of 349.44 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methoxypyrrolidin-3-yl]-3-propan-2-ylurea is sourced from PubChem (CID 146152971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).