2-chloro-3-[4-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione

C22H25ClN2O3 — CID 1477810

IUPAC2-chloro-3-[4-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione
SMILESC[C@@H]1CCCN(C(=O)C2CCN(C3=C(Cl)C(=O)c4ccccc4C3=O)CC2)C1
InChIInChI=1S/C22H25ClN2O3/c1-14-5-4-10-25(13-14)22(28)15-8-11-24(12-9-15)19-18(23)20(26)16-6-2-3-7-17(16)21(19)27/h2-3,6-7,14-15H,4-5,8-13H2,1H3/t14-/m1/s1
InChIKeyFBVSLHAYRATGBC-CQSZACIVSA-N
MW400.91 g/mol
LogP3.49
Rot. Bonds2

About 2-chloro-3-[4-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione

2-chloro-3-[4-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione (PubChem CID 1477810) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is 2-chloro-3-[4-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-[4-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione
PubChem CID1477810
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name2-chloro-3-[4-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione
SMILESC[C@@H]1CCCN(C(=O)C2CCN(C3=C(Cl)C(=O)c4ccccc4C3=O)CC2)C1
InChIInChI=1S/C22H25ClN2O3/c1-14-5-4-10-25(13-14)22(28)15-8-11-24(12-9-15)19-18(23)20(26)16-6-2-3-7-17(16)21(19)27/h2-3,6-7,14-15H,4-5,8-13H2,1H3/t14-/m1/s1
InChIKeyFBVSLHAYRATGBC-CQSZACIVSA-N
XLogP3.49
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-cyclohexyl-N-methylpiperidine-4-carboxamide
CID 1477803
3-(3-methylpiperidine-1-carbonyl)-3,4-dihydro-2H-naphthalen-1-one
CID 110677782
2-chloro-3-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione
CID 1477813
[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43904545
[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 30381596
[(3S)-3-methylpiperidin-1-yl]-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methanone
CID 1096649
(2-chlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 668837
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43927928
[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 46778189
(4S)-4-[(3R)-3-methylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 92719146
1-[(2-chlorophenyl)methyl]-4-(3-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 113183633
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 3148930

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[4-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-[4-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione (CID 1477810) is 2-chloro-3-[4-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-[4-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-[4-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione is C[C@@H]1CCCN(C(=O)C2CCN(C3=C(Cl)C(=O)c4ccccc4C3=O)CC2)C1.
What is the InChIKey of 2-chloro-3-[4-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione?
The InChIKey is FBVSLHAYRATGBC-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-14-5-4-10-25(13-14)22(28)15-8-11-24(12-9-15)19-18(23)20(26)16-6-2-3-7-17(16)21(19)27/h2-3,6-7,14-15H,4-5,8-13H2,1H3/t14-/m1/s1.
What are the key properties of 2-chloro-3-[4-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione?
2-chloro-3-[4-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione has a molecular weight of 400.91 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[4-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione is sourced from PubChem (CID 1477810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).