2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide

C20H29N5O3 — CID 147450184

IUPAC2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
SMILES[H]/N=C(\C=C/NC)NC(=O)c1cc(N2C[C@@H](C)O[C@@H](C)C2)nc2c1CCOCC2
InChIInChI=1S/C20H29N5O3/c1-13-11-25(12-14(2)28-13)19-10-16(20(26)24-18(21)4-7-22-3)15-5-8-27-9-6-17(15)23-19/h4,7,10,13-14,22H,5-6,8-9,11-12H2,1-3H3,(H2,21,24,26)/b7-4-/t13-,14+
InChIKeyDXXGCCZAVROOTR-ISRGKOJGSA-N
MW387.48 g/mol
LogP1.25
Rot. Bonds4

About 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide

2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide (PubChem CID 147450184) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
PubChem CID147450184
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
SMILES[H]/N=C(\C=C/NC)NC(=O)c1cc(N2C[C@@H](C)O[C@@H](C)C2)nc2c1CCOCC2
InChIInChI=1S/C20H29N5O3/c1-13-11-25(12-14(2)28-13)19-10-16(20(26)24-18(21)4-7-22-3)15-5-8-27-9-6-17(15)23-19/h4,7,10,13-14,22H,5-6,8-9,11-12H2,1-3H3,(H2,21,24,26)/b7-4-/t13-,14+
InChIKeyDXXGCCZAVROOTR-ISRGKOJGSA-N
XLogP1.25
TPSA99.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
The IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide (CID 147450184) is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide.
What is the SMILES notation for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
The canonical SMILES for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide is [H]/N=C(\C=C/NC)NC(=O)c1cc(N2C[C@@H](C)O[C@@H](C)C2)nc2c1CCOCC2.
What is the InChIKey of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
The InChIKey is DXXGCCZAVROOTR-ISRGKOJGSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-13-11-25(12-14(2)28-13)19-10-16(20(26)24-18(21)4-7-22-3)15-5-8-27-9-6-17(15)23-19/h4,7,10,13-14,22H,5-6,8-9,11-12H2,1-3H3,(H2,21,24,26)/b7-4-/t13-,14+.
What are the key properties of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide is sourced from PubChem (CID 147450184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).