3-[(4-aminopiperidin-1-yl)methyl]-4,11-dihydroxy-1H-naphtho[2,3-f]indole-5,10-dione

C22H21N3O4 — CID 118714591

IUPAC3-[(4-aminopiperidin-1-yl)methyl]-4,11-dihydroxy-1H-naphtho[2,3-f]indole-5,10-dione
SMILESNC1CCN(Cc2c[nH]c3c(O)c4c(c(O)c23)C(=O)c2ccccc2C4=O)CC1
InChIInChI=1S/C22H21N3O4/c23-12-5-7-25(8-6-12)10-11-9-24-18-15(11)21(28)16-17(22(18)29)20(27)14-4-2-1-3-13(14)19(16)26/h1-4,9,12,24,28-29H,5-8,10,23H2
InChIKeyFQHJTRQJAVWBJV-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.28
Rot. Bonds2

About 3-[(4-aminopiperidin-1-yl)methyl]-4,11-dihydroxy-1H-naphtho[2,3-f]indole-5,10-dione

3-[(4-aminopiperidin-1-yl)methyl]-4,11-dihydroxy-1H-naphtho[2,3-f]indole-5,10-dione (PubChem CID 118714591) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-[(4-aminopiperidin-1-yl)methyl]-4,11-dihydroxy-1H-naphtho[2,3-f]indole-5,10-dione.

Molecular Properties

Compound Name3-[(4-aminopiperidin-1-yl)methyl]-4,11-dihydroxy-1H-naphtho[2,3-f]indole-5,10-dione
PubChem CID118714591
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name3-[(4-aminopiperidin-1-yl)methyl]-4,11-dihydroxy-1H-naphtho[2,3-f]indole-5,10-dione
SMILESNC1CCN(Cc2c[nH]c3c(O)c4c(c(O)c23)C(=O)c2ccccc2C4=O)CC1
InChIInChI=1S/C22H21N3O4/c23-12-5-7-25(8-6-12)10-11-9-24-18-15(11)21(28)16-17(22(18)29)20(27)14-4-2-1-3-13(14)19(16)26/h1-4,9,12,24,28-29H,5-8,10,23H2
InChIKeyFQHJTRQJAVWBJV-UHFFFAOYSA-N
XLogP2.28
TPSA119.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(4-aminopiperidin-1-yl)methyl]-4,11-dihydroxy-1H-naphtho[2,3-f]indole-5,10-dione with MolForge

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Related Compounds

4-[(4-aminopiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727971
1-[[4-(1-benzofuran-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-amine
CID 141286265
1-[(7-ethyl-1H-indol-3-yl)methyl]pyrrolidin-3-amine
CID 55030032
2-[(4-aminopiperidin-1-yl)methyl]-4,6-dichlorophenol
CID 29009288
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
3-[(4-aminopiperidin-1-yl)methyl]-5-(2-phenylethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110089583
methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride
CID 53256226
1-[(2-methoxyphenyl)methyl]piperidin-4-amine
CID 70277411
2-[2-(4-aminopiperidin-1-yl)ethyl]isoindole-1,3-dione;dihydrochloride
CID 127021054
1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 18002013
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
2,3-diamino-1,4-dihydroxyanthracene-9,10-dione
CID 15840020

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminopiperidin-1-yl)methyl]-4,11-dihydroxy-1H-naphtho[2,3-f]indole-5,10-dione?
The IUPAC name of 3-[(4-aminopiperidin-1-yl)methyl]-4,11-dihydroxy-1H-naphtho[2,3-f]indole-5,10-dione (CID 118714591) is 3-[(4-aminopiperidin-1-yl)methyl]-4,11-dihydroxy-1H-naphtho[2,3-f]indole-5,10-dione.
What is the SMILES notation for 3-[(4-aminopiperidin-1-yl)methyl]-4,11-dihydroxy-1H-naphtho[2,3-f]indole-5,10-dione?
The canonical SMILES for 3-[(4-aminopiperidin-1-yl)methyl]-4,11-dihydroxy-1H-naphtho[2,3-f]indole-5,10-dione is NC1CCN(Cc2c[nH]c3c(O)c4c(c(O)c23)C(=O)c2ccccc2C4=O)CC1.
What is the InChIKey of 3-[(4-aminopiperidin-1-yl)methyl]-4,11-dihydroxy-1H-naphtho[2,3-f]indole-5,10-dione?
The InChIKey is FQHJTRQJAVWBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c23-12-5-7-25(8-6-12)10-11-9-24-18-15(11)21(28)16-17(22(18)29)20(27)14-4-2-1-3-13(14)19(16)26/h1-4,9,12,24,28-29H,5-8,10,23H2.
What are the key properties of 3-[(4-aminopiperidin-1-yl)methyl]-4,11-dihydroxy-1H-naphtho[2,3-f]indole-5,10-dione?
3-[(4-aminopiperidin-1-yl)methyl]-4,11-dihydroxy-1H-naphtho[2,3-f]indole-5,10-dione has a molecular weight of 391.43 g/mol, XLogP of 2.28, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminopiperidin-1-yl)methyl]-4,11-dihydroxy-1H-naphtho[2,3-f]indole-5,10-dione is sourced from PubChem (CID 118714591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).