N-[1-(5-formyl-6-hydroxynaphthalen-2-yl)pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide

C22H28N4O3 — CID 89113240

IUPACN-[1-(5-formyl-6-hydroxynaphthalen-2-yl)pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)NC2CCN(c3ccc4c(C=O)c(O)ccc4c3)C2)CC1
InChIInChI=1S/C22H28N4O3/c1-24-8-10-25(11-9-24)14-22(29)23-17-6-7-26(13-17)18-3-4-19-16(12-18)2-5-21(28)20(19)15-27/h2-5,12,15,17,28H,6-11,13-14H2,1H3,(H,23,29)
InChIKeyYCMLPBTXZPDNQP-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.30
Rot. Bonds5

About N-[1-(5-formyl-6-hydroxynaphthalen-2-yl)pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide

N-[1-(5-formyl-6-hydroxynaphthalen-2-yl)pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 89113240) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[1-(5-formyl-6-hydroxynaphthalen-2-yl)pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(5-formyl-6-hydroxynaphthalen-2-yl)pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID89113240
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-[1-(5-formyl-6-hydroxynaphthalen-2-yl)pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)NC2CCN(c3ccc4c(C=O)c(O)ccc4c3)C2)CC1
InChIInChI=1S/C22H28N4O3/c1-24-8-10-25(11-9-24)14-22(29)23-17-6-7-26(13-17)18-3-4-19-16(12-18)2-5-21(28)20(19)15-27/h2-5,12,15,17,28H,6-11,13-14H2,1H3,(H,23,29)
InChIKeyYCMLPBTXZPDNQP-UHFFFAOYSA-N
XLogP1.30
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-7-[3-(methylamino)pyrrolidin-1-yl]naphthalene-1-carbaldehyde
CID 146414137
2-hydroxy-7-(4-methylpiperazin-1-yl)naphthalene-1-carbaldehyde
CID 89113217
2-(4-methylpiperazin-1-yl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 140936797
2-hydroxy-6-[3-(2-pyridin-2-ylethyl)piperidin-1-yl]naphthalene-1-carbaldehyde
CID 152940769
[1-(4-formylphenyl)pyrrolidin-3-yl]carbamic acid
CID 87405577
N-(1-phenylpyrrolidin-3-yl)pentanamide
CID 110479420
2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinolin-6-yl)pyrrolidin-3-yl]acetamide
CID 176514755
N-[(3S)-1-(3-hydroxyphenyl)pyrrolidin-3-yl]-2-methoxyacetamide
CID 177185737
N-(1,2,3,5,6,7-hexahydro-s-indacen-1-yl)-2-(4-methylpiperazin-1-yl)acetamide;dihydrochloride
CID 3058673
N-[1-(4-nitrophenyl)pyrrolidin-3-yl]propanamide
CID 91082159
1-(hydroxymethyl)-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalen-2-ol
CID 70933158
N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-ethoxypropanamide
CID 75445488

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-formyl-6-hydroxynaphthalen-2-yl)pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[1-(5-formyl-6-hydroxynaphthalen-2-yl)pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide (CID 89113240) is N-[1-(5-formyl-6-hydroxynaphthalen-2-yl)pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[1-(5-formyl-6-hydroxynaphthalen-2-yl)pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[1-(5-formyl-6-hydroxynaphthalen-2-yl)pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)NC2CCN(c3ccc4c(C=O)c(O)ccc4c3)C2)CC1.
What is the InChIKey of N-[1-(5-formyl-6-hydroxynaphthalen-2-yl)pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is YCMLPBTXZPDNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-24-8-10-25(11-9-24)14-22(29)23-17-6-7-26(13-17)18-3-4-19-16(12-18)2-5-21(28)20(19)15-27/h2-5,12,15,17,28H,6-11,13-14H2,1H3,(H,23,29).
What are the key properties of N-[1-(5-formyl-6-hydroxynaphthalen-2-yl)pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[1-(5-formyl-6-hydroxynaphthalen-2-yl)pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 396.49 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-formyl-6-hydroxynaphthalen-2-yl)pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 89113240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).