(2R)-N-cyclopropyl-N-[(1R)-1-[1-(3-methoxypropyl)-3-methylpyrrolo[2,3-b]pyridin-6-yl]ethyl]morpholine-2-carboxamide

C22H32N4O3 — CID 118313069

IUPAC(2R)-N-cyclopropyl-N-[(1R)-1-[1-(3-methoxypropyl)-3-methylpyrrolo[2,3-b]pyridin-6-yl]ethyl]morpholine-2-carboxamide
SMILESCOCCCn1cc(C)c2ccc([C@@H](C)N(C(=O)[C@H]3CNCCO3)C3CC3)nc21
InChIInChI=1S/C22H32N4O3/c1-15-14-25(10-4-11-28-3)21-18(15)7-8-19(24-21)16(2)26(17-5-6-17)22(27)20-13-23-9-12-29-20/h7-8,14,16-17,20,23H,4-6,9-13H2,1-3H3/t16-,20-/m1/s1
InChIKeyWANYEOLEAQKIDC-OXQOHEQNSA-N
MW400.52 g/mol
LogP2.42
Rot. Bonds8

About (2R)-N-cyclopropyl-N-[(1R)-1-[1-(3-methoxypropyl)-3-methylpyrrolo[2,3-b]pyridin-6-yl]ethyl]morpholine-2-carboxamide

(2R)-N-cyclopropyl-N-[(1R)-1-[1-(3-methoxypropyl)-3-methylpyrrolo[2,3-b]pyridin-6-yl]ethyl]morpholine-2-carboxamide (PubChem CID 118313069) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is (2R)-N-cyclopropyl-N-[(1R)-1-[1-(3-methoxypropyl)-3-methylpyrrolo[2,3-b]pyridin-6-yl]ethyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-cyclopropyl-N-[(1R)-1-[1-(3-methoxypropyl)-3-methylpyrrolo[2,3-b]pyridin-6-yl]ethyl]morpholine-2-carboxamide
PubChem CID118313069
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name(2R)-N-cyclopropyl-N-[(1R)-1-[1-(3-methoxypropyl)-3-methylpyrrolo[2,3-b]pyridin-6-yl]ethyl]morpholine-2-carboxamide
SMILESCOCCCn1cc(C)c2ccc([C@@H](C)N(C(=O)[C@H]3CNCCO3)C3CC3)nc21
InChIInChI=1S/C22H32N4O3/c1-15-14-25(10-4-11-28-3)21-18(15)7-8-19(24-21)16(2)26(17-5-6-17)22(27)20-13-23-9-12-29-20/h7-8,14,16-17,20,23H,4-6,9-13H2,1-3H3/t16-,20-/m1/s1
InChIKeyWANYEOLEAQKIDC-OXQOHEQNSA-N
XLogP2.42
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopropyl-N-[(1R)-1-[1-(3-methoxypropyl)-3-methylpyrrolo[2,3-b]pyridin-6-yl]ethyl]morpholine-2-carboxamide?
The IUPAC name of (2R)-N-cyclopropyl-N-[(1R)-1-[1-(3-methoxypropyl)-3-methylpyrrolo[2,3-b]pyridin-6-yl]ethyl]morpholine-2-carboxamide (CID 118313069) is (2R)-N-cyclopropyl-N-[(1R)-1-[1-(3-methoxypropyl)-3-methylpyrrolo[2,3-b]pyridin-6-yl]ethyl]morpholine-2-carboxamide.
What is the SMILES notation for (2R)-N-cyclopropyl-N-[(1R)-1-[1-(3-methoxypropyl)-3-methylpyrrolo[2,3-b]pyridin-6-yl]ethyl]morpholine-2-carboxamide?
The canonical SMILES for (2R)-N-cyclopropyl-N-[(1R)-1-[1-(3-methoxypropyl)-3-methylpyrrolo[2,3-b]pyridin-6-yl]ethyl]morpholine-2-carboxamide is COCCCn1cc(C)c2ccc([C@@H](C)N(C(=O)[C@H]3CNCCO3)C3CC3)nc21.
What is the InChIKey of (2R)-N-cyclopropyl-N-[(1R)-1-[1-(3-methoxypropyl)-3-methylpyrrolo[2,3-b]pyridin-6-yl]ethyl]morpholine-2-carboxamide?
The InChIKey is WANYEOLEAQKIDC-OXQOHEQNSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-15-14-25(10-4-11-28-3)21-18(15)7-8-19(24-21)16(2)26(17-5-6-17)22(27)20-13-23-9-12-29-20/h7-8,14,16-17,20,23H,4-6,9-13H2,1-3H3/t16-,20-/m1/s1.
What are the key properties of (2R)-N-cyclopropyl-N-[(1R)-1-[1-(3-methoxypropyl)-3-methylpyrrolo[2,3-b]pyridin-6-yl]ethyl]morpholine-2-carboxamide?
(2R)-N-cyclopropyl-N-[(1R)-1-[1-(3-methoxypropyl)-3-methylpyrrolo[2,3-b]pyridin-6-yl]ethyl]morpholine-2-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopropyl-N-[(1R)-1-[1-(3-methoxypropyl)-3-methylpyrrolo[2,3-b]pyridin-6-yl]ethyl]morpholine-2-carboxamide is sourced from PubChem (CID 118313069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).