(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyrrolidin-2-one

C18H25N5O2 — CID 129000681

IUPAC(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyrrolidin-2-one
SMILESCc1c([C@H]2[C@H](NCc3noc4c3CCCC4)CC(=O)N2C)cnn1C
InChIInChI=1S/C18H25N5O2/c1-11-13(9-20-23(11)3)18-14(8-17(24)22(18)2)19-10-15-12-6-4-5-7-16(12)25-21-15/h9,14,18-19H,4-8,10H2,1-3H3/t14-,18+/m1/s1
InChIKeyQZICNZFRLXJVQZ-KDOFPFPSSA-N
MW343.43 g/mol
LogP1.66
Rot. Bonds4

About (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyrrolidin-2-one

(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyrrolidin-2-one (PubChem CID 129000681) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyrrolidin-2-one
PubChem CID129000681
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyrrolidin-2-one
SMILESCc1c([C@H]2[C@H](NCc3noc4c3CCCC4)CC(=O)N2C)cnn1C
InChIInChI=1S/C18H25N5O2/c1-11-13(9-20-23(11)3)18-14(8-17(24)22(18)2)19-10-15-12-6-4-5-7-16(12)25-21-15/h9,14,18-19H,4-8,10H2,1-3H3/t14-,18+/m1/s1
InChIKeyQZICNZFRLXJVQZ-KDOFPFPSSA-N
XLogP1.66
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyrrolidin-2-one?
The IUPAC name of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyrrolidin-2-one (CID 129000681) is (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyrrolidin-2-one?
The canonical SMILES for (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyrrolidin-2-one is Cc1c([C@H]2[C@H](NCc3noc4c3CCCC4)CC(=O)N2C)cnn1C.
What is the InChIKey of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyrrolidin-2-one?
The InChIKey is QZICNZFRLXJVQZ-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-11-13(9-20-23(11)3)18-14(8-17(24)22(18)2)19-10-15-12-6-4-5-7-16(12)25-21-15/h9,14,18-19H,4-8,10H2,1-3H3/t14-,18+/m1/s1.
What are the key properties of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyrrolidin-2-one?
(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyrrolidin-2-one has a molecular weight of 343.43 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyrrolidin-2-one is sourced from PubChem (CID 129000681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).