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

C21H28ClN3O3 — CID 122455059

IUPAC5-amino-6-chloro-N-[[(5S)-3-[[(3R)-oxolan-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESNc1c(Cl)cc(C(=O)NCC2C3CN(C[C@H]4CCOC4)C[C@@H]23)c2c1CCCO2
InChIInChI=1S/C21H28ClN3O3/c22-18-6-14(20-13(19(18)23)2-1-4-28-20)21(26)24-7-15-16-9-25(10-17(15)16)8-12-3-5-27-11-12/h6,12,15-17H,1-5,7-11,23H2,(H,24,26)/t12-,15?,16+,17?/m1/s1
InChIKeyCMCWXPVDXKCBSB-XBOHUIDSSA-N
MW405.93 g/mol
LogP2.19
Rot. Bonds5

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

5-amino-6-chloro-N-[[(5S)-3-[[(3R)-oxolan-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 122455059) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is 5-amino-6-chloro-N-[[(5S)-3-[[(3R)-oxolan-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide.

Molecular Properties

Compound Name5-amino-6-chloro-N-[[(5S)-3-[[(3R)-oxolan-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
PubChem CID122455059
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name5-amino-6-chloro-N-[[(5S)-3-[[(3R)-oxolan-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESNc1c(Cl)cc(C(=O)NCC2C3CN(C[C@H]4CCOC4)C[C@@H]23)c2c1CCCO2
InChIInChI=1S/C21H28ClN3O3/c22-18-6-14(20-13(19(18)23)2-1-4-28-20)21(26)24-7-15-16-9-25(10-17(15)16)8-12-3-5-27-11-12/h6,12,15-17H,1-5,7-11,23H2,(H,24,26)/t12-,15?,16+,17?/m1/s1
InChIKeyCMCWXPVDXKCBSB-XBOHUIDSSA-N
XLogP2.19
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-amino-6-chloro-N-[[(5S)-3-[[(3R)-oxolan-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-N-[[(5S)-3-[[(3R)-oxolan-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide?
The IUPAC name of 5-amino-6-chloro-N-[[(5S)-3-[[(3R)-oxolan-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide (CID 122455059) is 5-amino-6-chloro-N-[[(5S)-3-[[(3R)-oxolan-3-yl]methyl]-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-chloro-N-[[(5S)-3-[[(3R)-oxolan-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide?
The canonical SMILES for 5-amino-6-chloro-N-[[(5S)-3-[[(3R)-oxolan-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide is Nc1c(Cl)cc(C(=O)NCC2C3CN(C[C@H]4CCOC4)C[C@@H]23)c2c1CCCO2.
What is the InChIKey of 5-amino-6-chloro-N-[[(5S)-3-[[(3R)-oxolan-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide?
The InChIKey is CMCWXPVDXKCBSB-XBOHUIDSSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c22-18-6-14(20-13(19(18)23)2-1-4-28-20)21(26)24-7-15-16-9-25(10-17(15)16)8-12-3-5-27-11-12/h6,12,15-17H,1-5,7-11,23H2,(H,24,26)/t12-,15?,16+,17?/m1/s1.
What are the key properties of 5-amino-6-chloro-N-[[(5S)-3-[[(3R)-oxolan-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide?
5-amino-6-chloro-N-[[(5S)-3-[[(3R)-oxolan-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 405.93 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-N-[[(5S)-3-[[(3R)-oxolan-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 122455059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).