N-(3-amino-3-oxopropyl)-4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carboxamide

C20H22N2O5 — CID 3415014

IUPACN-(3-amino-3-oxopropyl)-4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carboxamide
SMILESNC(=O)CCNC(=O)C1=CC(Oc2cccc3ccccc23)C(O)C(O)C1
InChIInChI=1S/C20H22N2O5/c21-18(24)8-9-22-20(26)13-10-15(23)19(25)17(11-13)27-16-7-3-5-12-4-1-2-6-14(12)16/h1-7,11,15,17,19,23,25H,8-10H2,(H2,21,24)(H,22,26)
InChIKeyAXFMPFDVHVDJRX-UHFFFAOYSA-N
MW370.41 g/mol
LogP0.63
Rot. Bonds6

About N-(3-amino-3-oxopropyl)-4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carboxamide

N-(3-amino-3-oxopropyl)-4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carboxamide (PubChem CID 3415014) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carboxamide
PubChem CID3415014
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC NameN-(3-amino-3-oxopropyl)-4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carboxamide
SMILESNC(=O)CCNC(=O)C1=CC(Oc2cccc3ccccc23)C(O)C(O)C1
InChIInChI=1S/C20H22N2O5/c21-18(24)8-9-22-20(26)13-10-15(23)19(25)17(11-13)27-16-7-3-5-12-4-1-2-6-14(12)16/h1-7,11,15,17,19,23,25H,8-10H2,(H2,21,24)(H,22,26)
InChIKeyAXFMPFDVHVDJRX-UHFFFAOYSA-N
XLogP0.63
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carboxamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carboxamide (CID 3415014) is N-(3-amino-3-oxopropyl)-4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carboxamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carboxamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carboxamide is NC(=O)CCNC(=O)C1=CC(Oc2cccc3ccccc23)C(O)C(O)C1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carboxamide?
The InChIKey is AXFMPFDVHVDJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c21-18(24)8-9-22-20(26)13-10-15(23)19(25)17(11-13)27-16-7-3-5-12-4-1-2-6-14(12)16/h1-7,11,15,17,19,23,25H,8-10H2,(H2,21,24)(H,22,26).
What are the key properties of N-(3-amino-3-oxopropyl)-4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carboxamide?
N-(3-amino-3-oxopropyl)-4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carboxamide has a molecular weight of 370.41 g/mol, XLogP of 0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carboxamide is sourced from PubChem (CID 3415014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).