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

C21H30ClN3O3 — CID 122455152

IUPAC5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESCC(C)(CO)CN1CC2C(CNC(=O)c3cc(Cl)c(N)c4c3OCCC4)C2C1
InChIInChI=1S/C21H30ClN3O3/c1-21(2,11-26)10-25-8-15-14(16(15)9-25)7-24-20(27)13-6-17(22)18(23)12-4-3-5-28-19(12)13/h6,14-16,26H,3-5,7-11,23H2,1-2H3,(H,24,27)
InChIKeyIOAVUYCYMOWJHU-UHFFFAOYSA-N
MW407.94 g/mol
LogP2.17
Rot. Bonds6

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

5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 122455152) has the molecular formula C21H30ClN3O3 and a molecular weight of 407.94 g/mol. Its IUPAC name is 5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide.

Molecular Properties

Compound Name5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
PubChem CID122455152
Molecular FormulaC21H30ClN3O3
Molecular Weight407.94 g/mol
Exact Mass407.20
IUPAC Name5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESCC(C)(CO)CN1CC2C(CNC(=O)c3cc(Cl)c(N)c4c3OCCC4)C2C1
InChIInChI=1S/C21H30ClN3O3/c1-21(2,11-26)10-25-8-15-14(16(15)9-25)7-24-20(27)13-6-17(22)18(23)12-4-3-5-28-19(12)13/h6,14-16,26H,3-5,7-11,23H2,1-2H3,(H,24,27)
InChIKeyIOAVUYCYMOWJHU-UHFFFAOYSA-N
XLogP2.17
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
4-amino-5-chloro-N-[[3-(cyclobutylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide;oxalic acid
CID 122455062
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
5-amino-N-[(1-butyl-3-hydroxypiperidin-4-yl)methyl]-6-chloro-3,4-dihydro-2H-chromene-8-carboxamide
CID 18007866
5-amino-6-chloro-N-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 67365957
5-amino-6-chloro-N-[[1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 53357053
5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid
CID 86273064
5-amino-N-[1-(2-aminoethyl)piperidin-4-yl]-6-chloro-3,4-dihydro-2H-chromene-8-carboxamide
CID 19783274
4-amino-5-chloro-N-[[2-ethyl-3-[(oxan-4-ylamino)methyl]cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 122491424
4-amino-5-chloro-N-[[1-(3,3-dimethoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 70303119
4-amino-5-chloro-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride
CID 70065587
4-amino-5-chloro-N-[[(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 66706426

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-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-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide (CID 122455152) is 5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-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-[[3-(3-hydroxy-2,2-dimethylpropyl)-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-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide is CC(C)(CO)CN1CC2C(CNC(=O)c3cc(Cl)c(N)c4c3OCCC4)C2C1.
What is the InChIKey of 5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide?
The InChIKey is IOAVUYCYMOWJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O3/c1-21(2,11-26)10-25-8-15-14(16(15)9-25)7-24-20(27)13-6-17(22)18(23)12-4-3-5-28-19(12)13/h6,14-16,26H,3-5,7-11,23H2,1-2H3,(H,24,27).
What are the key properties of 5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide?
5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 407.94 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 122455152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).