N-[9-(cycloheptylamino)-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide

C34H46N6O2 — CID 10120705

IUPACN-[9-(cycloheptylamino)-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
SMILESO=C(CCN1CCCC1)Nc1ccc2c(NC3CCCCCC3)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIInChI=1S/C34H46N6O2/c41-32(15-21-39-17-5-6-18-39)35-26-11-13-28-30(23-26)38-31-24-27(36-33(42)16-22-40-19-7-8-20-40)12-14-29(31)34(28)37-25-9-3-1-2-4-10-25/h11-14,23-25H,1-10,15-22H2,(H,35,41)(H,36,42)(H,37,38)
InChIKeyYMXRYBNAQKQXFU-UHFFFAOYSA-N
MW570.78 g/mol
LogP6.37
Rot. Bonds10

About N-[9-(cycloheptylamino)-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide

N-[9-(cycloheptylamino)-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide (PubChem CID 10120705) has the molecular formula C34H46N6O2 and a molecular weight of 570.78 g/mol. Its IUPAC name is N-[9-(cycloheptylamino)-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[9-(cycloheptylamino)-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
PubChem CID10120705
Molecular FormulaC34H46N6O2
Molecular Weight570.78 g/mol
Exact Mass570.37
IUPAC NameN-[9-(cycloheptylamino)-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
SMILESO=C(CCN1CCCC1)Nc1ccc2c(NC3CCCCCC3)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIInChI=1S/C34H46N6O2/c41-32(15-21-39-17-5-6-18-39)35-26-11-13-28-30(23-26)38-31-24-27(36-33(42)16-22-40-19-7-8-20-40)12-14-29(31)34(28)37-25-9-3-1-2-4-10-25/h11-14,23-25H,1-10,15-22H2,(H,35,41)(H,36,42)(H,37,38)
InChIKeyYMXRYBNAQKQXFU-UHFFFAOYSA-N
XLogP6.37
TPSA89.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[9-methyl-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
CID 59868948
N-[9-(4-bromoanilino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
CID 163184703
N'-[4-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]hexanediamide
CID 10350345
2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoic acid;tris(2,2,2-trifluoroacetic acid)
CID 25198829
N-[9-(3-aminoanilino)-7-(3-pyrrolidin-1-ylpropanoylamino)acridin-2-yl]-3-pyrrolidin-1-ylpropanamide
CID 10120542
N-[6-[3-[butyl(methyl)amino]propanoylamino]-9-[2-(dimethylamino)ethylamino]acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
CID 142109476
3-(4-methylpiperidin-1-yl)-N-[6-[3-(4-methylpiperidin-1-yl)propanoylamino]acridin-3-yl]propanamide
CID 24963056
N-[10,13-dimethyl-14-(3-pyrrolidin-1-ylpropanoyl)-2,10,13,14-tetrazatetracyclo[13.3.1.03,8.09,18]nonadeca-1,3(8),4,6,9(18),15(19),16-heptaen-5-yl]-3-pyrrolidin-1-ylpropanamide
CID 21074095
N-(3,4-dimethylphenyl)-3-piperidin-1-ylpropanamide
CID 771569
3-(azepan-1-yl)-N-(3,4-difluorophenyl)propanamide;hydrochloride
CID 90483211
N-[1-methyl-2-(2-piperidin-1-ylethyl)benzimidazol-5-yl]butanamide
CID 4889006
3-[(2S)-2-fluoropyrrolidin-1-yl]-N-[6-[3-[(2S)-2-fluoropyrrolidin-1-yl]propanoylamino]acridin-3-yl]propanamide
CID 53344206

Frequently Asked Questions

What is the IUPAC name of N-[9-(cycloheptylamino)-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide?
The IUPAC name of N-[9-(cycloheptylamino)-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide (CID 10120705) is N-[9-(cycloheptylamino)-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide.
What is the SMILES notation for N-[9-(cycloheptylamino)-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide?
The canonical SMILES for N-[9-(cycloheptylamino)-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide is O=C(CCN1CCCC1)Nc1ccc2c(NC3CCCCCC3)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1.
What is the InChIKey of N-[9-(cycloheptylamino)-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide?
The InChIKey is YMXRYBNAQKQXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O2/c41-32(15-21-39-17-5-6-18-39)35-26-11-13-28-30(23-26)38-31-24-27(36-33(42)16-22-40-19-7-8-20-40)12-14-29(31)34(28)37-25-9-3-1-2-4-10-25/h11-14,23-25H,1-10,15-22H2,(H,35,41)(H,36,42)(H,37,38).
What are the key properties of N-[9-(cycloheptylamino)-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide?
N-[9-(cycloheptylamino)-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide has a molecular weight of 570.78 g/mol, XLogP of 6.37, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(cycloheptylamino)-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 10120705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).