N-(3-hydroxypropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

C16H19N3O4 — CID 18577959

IUPACN-(3-hydroxypropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILESO=C(NCCCO)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C16H19N3O4/c20-7-1-5-17-15(22)16(23)18-12-8-10-2-3-13(21)19-6-4-11(9-12)14(10)19/h8-9,20H,1-7H2,(H,17,22)(H,18,23)
InChIKeyDWIMHQMDFFIXQO-UHFFFAOYSA-N
MW317.35 g/mol
LogP-0.04
Rot. Bonds4

About N-(3-hydroxypropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

N-(3-hydroxypropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (PubChem CID 18577959) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
PubChem CID18577959
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC NameN-(3-hydroxypropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILESO=C(NCCCO)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C16H19N3O4/c20-7-1-5-17-15(22)16(23)18-12-8-10-2-3-13(21)19-6-4-11(9-12)14(10)19/h8-9,20H,1-7H2,(H,17,22)(H,18,23)
InChIKeyDWIMHQMDFFIXQO-UHFFFAOYSA-N
XLogP-0.04
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-{11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-6-yl}acetamide
CID 7526291
N-(2-oxo-2,4,5,6-tetrahydro-1H-pyrrolo[3,2,1-ij]quinolin-8-yl)cyclopropanecarboxamide
CID 7384421
N-(2-oxo-2,4,5,6-tetrahydro-1H-pyrrolo[3,2,1-ij]quinolin-8-yl)pivalamide
CID 7384444
3-methyl-N-{11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-6-yl}butanamide
CID 7526281
N1-(2-methoxyethyl)-N2-(1-methyl-2-oxo-2,4,5,6-tetrahydro-1H-pyrrolo[3,2,1-ij]quinolin-8-yl)oxalamide
CID 16823228
N'-{3-methyl-2-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-6-yl}-N-(propan-2-yl)ethanediamide
CID 16823243
N-(2-hydroxyethyl)-N'-{2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-trien-7-yl}ethanediamide
CID 16823284
N-(1-methyl-2-oxo-2,4,5,6-tetrahydro-1H-pyrrolo[3,2,1-ij]quinolin-8-yl)butyramide
CID 18577989
N-ethyl-N'-{11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-6-yl}ethanediamide
CID 16823150
N1-(4-fluorophenethyl)-N2-(2-oxo-2,4,5,6-tetrahydro-1H-pyrrolo[3,2,1-ij]quinolin-8-yl)oxalamide
CID 7384488
N-(2,2-dimethoxyethyl)-N'-{11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-6-yl}ethanediamide
CID 16823144
N-[2-(diethylamino)ethyl]-N'-{11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-6-yl}ethanediamide
CID 18577956

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The IUPAC name of N-(3-hydroxypropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (CID 18577959) is N-(3-hydroxypropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.
What is the SMILES notation for N-(3-hydroxypropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The canonical SMILES for N-(3-hydroxypropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is O=C(NCCCO)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2.
What is the InChIKey of N-(3-hydroxypropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The InChIKey is DWIMHQMDFFIXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c20-7-1-5-17-15(22)16(23)18-12-8-10-2-3-13(21)19-6-4-11(9-12)14(10)19/h8-9,20H,1-7H2,(H,17,22)(H,18,23).
What are the key properties of N-(3-hydroxypropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
N-(3-hydroxypropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide has a molecular weight of 317.35 g/mol, XLogP of -0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is sourced from PubChem (CID 18577959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).