1-[(2S,3R)-2-cyclopropyl-4-[(5-iodo-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C20H22IN3O — CID 144701986

IUPAC1-[(2S,3R)-2-cyclopropyl-4-[(5-iodo-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2C(Nc2ccc(I)cn2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C20H22IN3O/c1-12-19(23-18-10-9-15(21)11-22-18)16-5-3-4-6-17(16)24(13(2)25)20(12)14-7-8-14/h3-6,9-12,14,19-20H,7-8H2,1-2H3,(H,22,23)/t12-,19?,20-/m1/s1
InChIKeyBVPKIWMAMOSMDN-YVWJQDNMSA-N
MW447.32 g/mol
LogP4.62
Rot. Bonds3

About 1-[(2S,3R)-2-cyclopropyl-4-[(5-iodo-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,3R)-2-cyclopropyl-4-[(5-iodo-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 144701986) has the molecular formula C20H22IN3O and a molecular weight of 447.32 g/mol. Its IUPAC name is 1-[(2S,3R)-2-cyclopropyl-4-[(5-iodo-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-2-cyclopropyl-4-[(5-iodo-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID144701986
Molecular FormulaC20H22IN3O
Molecular Weight447.32 g/mol
Exact Mass447.08
IUPAC Name1-[(2S,3R)-2-cyclopropyl-4-[(5-iodo-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2C(Nc2ccc(I)cn2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C20H22IN3O/c1-12-19(23-18-10-9-15(21)11-22-18)16-5-3-4-6-17(16)24(13(2)25)20(12)14-7-8-14/h3-6,9-12,14,19-20H,7-8H2,1-2H3,(H,22,23)/t12-,19?,20-/m1/s1
InChIKeyBVPKIWMAMOSMDN-YVWJQDNMSA-N
XLogP4.62
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-[(2S,3R,4R)-2-cyclopropyl-4-[(5-ethenyl-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 90434772
1-[(2S,3R,4R)-2-cyclopropyl-3-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118673230
1-[(2S,3R)-2-cyclopropyl-4-(4-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 129081475
1-[2-cyclopropyl-4-(3-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123671063
1-(2-cyclopropyl-4-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 139325866
6-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-1H-pyridin-2-one
CID 85471486
2-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile
CID 129081432
(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(5-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90434961
1-[(2S,3R)-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 130199756
(3R)-1-acetyl-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 139326202
1-[(2S,3R,4R)-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 85472288
1-[(2S,3R)-2-cyclopropyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 129081586

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-cyclopropyl-4-[(5-iodo-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-2-cyclopropyl-4-[(5-iodo-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 144701986) is 1-[(2S,3R)-2-cyclopropyl-4-[(5-iodo-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-2-cyclopropyl-4-[(5-iodo-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-2-cyclopropyl-4-[(5-iodo-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccccc2C(Nc2ccc(I)cn2)[C@@H](C)[C@@H]1C1CC1.
What is the InChIKey of 1-[(2S,3R)-2-cyclopropyl-4-[(5-iodo-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is BVPKIWMAMOSMDN-YVWJQDNMSA-N. The full InChI is InChI=1S/C20H22IN3O/c1-12-19(23-18-10-9-15(21)11-22-18)16-5-3-4-6-17(16)24(13(2)25)20(12)14-7-8-14/h3-6,9-12,14,19-20H,7-8H2,1-2H3,(H,22,23)/t12-,19?,20-/m1/s1.
What are the key properties of 1-[(2S,3R)-2-cyclopropyl-4-[(5-iodo-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,3R)-2-cyclopropyl-4-[(5-iodo-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 447.32 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-cyclopropyl-4-[(5-iodo-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 144701986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).