3-[(3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea

C19H27N5O3 — CID 72913156

IUPAC3-[(3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
SMILESCC(C)[C@@H]1CN(C(=O)c2ccc(Cn3ccnc3)o2)C[C@H]1NC(=O)N(C)C
InChIInChI=1S/C19H27N5O3/c1-13(2)15-10-24(11-16(15)21-19(26)22(3)4)18(25)17-6-5-14(27-17)9-23-8-7-20-12-23/h5-8,12-13,15-16H,9-11H2,1-4H3,(H,21,26)/t15-,16+/m0/s1
InChIKeyXFVMGISGZQINSR-JKSUJKDBSA-N
MW373.46 g/mol
LogP1.89
Rot. Bonds5

About 3-[(3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea

3-[(3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea (PubChem CID 72913156) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
PubChem CID72913156
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name3-[(3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
SMILESCC(C)[C@@H]1CN(C(=O)c2ccc(Cn3ccnc3)o2)C[C@H]1NC(=O)N(C)C
InChIInChI=1S/C19H27N5O3/c1-13(2)15-10-24(11-16(15)21-19(26)22(3)4)18(25)17-6-5-14(27-17)9-23-8-7-20-12-23/h5-8,12-13,15-16H,9-11H2,1-4H3,(H,21,26)/t15-,16+/m0/s1
InChIKeyXFVMGISGZQINSR-JKSUJKDBSA-N
XLogP1.89
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone
CID 56743421
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172665565
4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]morpholine-2-carboxylic acid
CID 56894255
[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone
CID 70761131
[5-(imidazol-1-ylmethyl)furan-2-yl]-[4-(thian-4-yl)piperazin-1-yl]methanone
CID 118761331
1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]urea
CID 72881887
N-[1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-3-(1-methoxycyclopropyl)azetidin-3-yl]benzamide
CID 155881053
3-[6-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-6-azaspiro[3.4]octan-8-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 154579685
1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]urea
CID 72900456
5-(imidazol-1-ylmethyl)-N-methyl-N-[(1S)-1-pyridin-3-ylethyl]furan-2-carboxamide
CID 95553441
cis-methyl (1R,2S)-2-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]cycloheptane-1-carboxylate
CID 97053856
3-[(3R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]benzoic acid
CID 97207996

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea (CID 72913156) is 3-[(3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea is CC(C)[C@@H]1CN(C(=O)c2ccc(Cn3ccnc3)o2)C[C@H]1NC(=O)N(C)C.
What is the InChIKey of 3-[(3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
The InChIKey is XFVMGISGZQINSR-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-13(2)15-10-24(11-16(15)21-19(26)22(3)4)18(25)17-6-5-14(27-17)9-23-8-7-20-12-23/h5-8,12-13,15-16H,9-11H2,1-4H3,(H,21,26)/t15-,16+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
3-[(3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea has a molecular weight of 373.46 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 72913156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).