4-[(4R)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

C19H29N5O2 — CID 175828554

IUPAC4-[(4R)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESCN(C)[C@H]1CN(c2nccc3c2C(=O)N2CCNCC2CO3)C(C)(C)C1
InChIInChI=1S/C19H29N5O2/c1-19(2)9-13(22(3)4)11-24(19)17-16-15(5-6-21-17)26-12-14-10-20-7-8-23(14)18(16)25/h5-6,13-14,20H,7-12H2,1-4H3/t13-,14?/m1/s1
InChIKeyHNQUXECZCDYGEU-KWCCSABGSA-N
MW359.47 g/mol
LogP0.81
Rot. Bonds2

About 4-[(4R)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

4-[(4R)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (PubChem CID 175828554) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[(4R)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.

Molecular Properties

Compound Name4-[(4R)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
PubChem CID175828554
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name4-[(4R)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESCN(C)[C@H]1CN(c2nccc3c2C(=O)N2CCNCC2CO3)C(C)(C)C1
InChIInChI=1S/C19H29N5O2/c1-19(2)9-13(22(3)4)11-24(19)17-16-15(5-6-21-17)26-12-14-10-20-7-8-23(14)18(16)25/h5-6,13-14,20H,7-12H2,1-4H3/t13-,14?/m1/s1
InChIKeyHNQUXECZCDYGEU-KWCCSABGSA-N
XLogP0.81
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(4R)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The IUPAC name of 4-[(4R)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (CID 175828554) is 4-[(4R)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.
What is the SMILES notation for 4-[(4R)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The canonical SMILES for 4-[(4R)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is CN(C)[C@H]1CN(c2nccc3c2C(=O)N2CCNCC2CO3)C(C)(C)C1.
What is the InChIKey of 4-[(4R)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The InChIKey is HNQUXECZCDYGEU-KWCCSABGSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-19(2)9-13(22(3)4)11-24(19)17-16-15(5-6-21-17)26-12-14-10-20-7-8-23(14)18(16)25/h5-6,13-14,20H,7-12H2,1-4H3/t13-,14?/m1/s1.
What are the key properties of 4-[(4R)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
4-[(4R)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one has a molecular weight of 359.47 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is sourced from PubChem (CID 175828554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).