N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide

C24H26ClN3O2 — CID 170513738

IUPACN-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILES[C-]#[N+]c1ccc(O[C@H]2C[C@H](NC(=O)c3ccc4c(c3)CCN(C)C4)C2(C)C)cc1Cl
InChIInChI=1S/C24H26ClN3O2/c1-24(2)21(13-22(24)30-18-7-8-20(26-3)19(25)12-18)27-23(29)16-5-6-17-14-28(4)10-9-15(17)11-16/h5-8,11-12,21-22H,9-10,13-14H2,1-2,4H3,(H,27,29)/t21-,22-/m0/s1
InChIKeyOQOREDCLNRIUNF-VXKWHMMOSA-N
MW423.94 g/mol
LogP4.85
Rot. Bonds4

About N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide

N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 170513738) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID170513738
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC NameN-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILES[C-]#[N+]c1ccc(O[C@H]2C[C@H](NC(=O)c3ccc4c(c3)CCN(C)C4)C2(C)C)cc1Cl
InChIInChI=1S/C24H26ClN3O2/c1-24(2)21(13-22(24)30-18-7-8-20(26-3)19(25)12-18)27-23(29)16-5-6-17-14-28(4)10-9-15(17)11-16/h5-8,11-12,21-22H,9-10,13-14H2,1-2,4H3,(H,27,29)/t21-,22-/m0/s1
InChIKeyOQOREDCLNRIUNF-VXKWHMMOSA-N
XLogP4.85
TPSA45.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide
CID 170513897
3-(3-chloro-4-isocyanophenoxy)-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine
CID 153454047
N-[(1S,3S)-3-(3-chloro-4-cyanophenoxy)-2,2-dimethylcyclobutyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 166847211
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide
CID 170513653
1-[4-[(3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylazetidine-1-carbonyl]phenyl]piperidin-4-one
CID 170513903
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide
CID 170513934
2-methyl-N-(1-methylcyclopropyl)sulfanyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 142338575
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-propan-2-ylpyridine-3-carboxamide
CID 153454114
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-pent-4-ynylpiperazin-1-yl)benzamide
CID 170666610
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide
CID 170666615
N-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide
CID 170513846
4-iodo-N-(3-methoxy-2,2-dimethylcyclobutyl)benzamide
CID 103742295

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 170513738) is N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide is [C-]#[N+]c1ccc(O[C@H]2C[C@H](NC(=O)c3ccc4c(c3)CCN(C)C4)C2(C)C)cc1Cl.
What is the InChIKey of N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is OQOREDCLNRIUNF-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H26ClN3O2/c1-24(2)21(13-22(24)30-18-7-8-20(26-3)19(25)12-18)27-23(29)16-5-6-17-14-28(4)10-9-15(17)11-16/h5-8,11-12,21-22H,9-10,13-14H2,1-2,4H3,(H,27,29)/t21-,22-/m0/s1.
What are the key properties of N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 423.94 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 170513738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).