5-amino-6-methyl-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide

C22H31N3O3 — CID 138636282

IUPAC5-amino-6-methyl-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESCc1cc(C(=O)NCC2C3CN(C4CCOCC4)CC23)c2c(c1N)CCCO2
InChIInChI=1S/C22H31N3O3/c1-13-9-16(21-15(20(13)23)3-2-6-28-21)22(26)24-10-17-18-11-25(12-19(17)18)14-4-7-27-8-5-14/h9,14,17-19H,2-8,10-12,23H2,1H3,(H,24,26)
InChIKeyQGJYECPSNQZMDT-UHFFFAOYSA-N
MW385.51 g/mol
LogP1.99
Rot. Bonds4

About 5-amino-6-methyl-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide

5-amino-6-methyl-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 138636282) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 5-amino-6-methyl-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide.

Molecular Properties

Compound Name5-amino-6-methyl-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
PubChem CID138636282
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name5-amino-6-methyl-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESCc1cc(C(=O)NCC2C3CN(C4CCOCC4)CC23)c2c(c1N)CCCO2
InChIInChI=1S/C22H31N3O3/c1-13-9-16(21-15(20(13)23)3-2-6-28-21)22(26)24-10-17-18-11-25(12-19(17)18)14-4-7-27-8-5-14/h9,14,17-19H,2-8,10-12,23H2,1H3,(H,24,26)
InChIKeyQGJYECPSNQZMDT-UHFFFAOYSA-N
XLogP1.99
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-methyl-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide?
The IUPAC name of 5-amino-6-methyl-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide (CID 138636282) is 5-amino-6-methyl-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide.
What is the SMILES notation for 5-amino-6-methyl-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide?
The canonical SMILES for 5-amino-6-methyl-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide is Cc1cc(C(=O)NCC2C3CN(C4CCOCC4)CC23)c2c(c1N)CCCO2.
What is the InChIKey of 5-amino-6-methyl-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide?
The InChIKey is QGJYECPSNQZMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-13-9-16(21-15(20(13)23)3-2-6-28-21)22(26)24-10-17-18-11-25(12-19(17)18)14-4-7-27-8-5-14/h9,14,17-19H,2-8,10-12,23H2,1H3,(H,24,26).
What are the key properties of 5-amino-6-methyl-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide?
5-amino-6-methyl-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-methyl-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 138636282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).