N-[2-[6-(quinolin-4-ylamino)hexoxy]phenyl]acridin-9-amine;hydrate;hydrochloride

C34H35ClN4O2 — CID 90680014

IUPACN-[2-[6-(quinolin-4-ylamino)hexoxy]phenyl]acridin-9-amine;hydrate;hydrochloride
SMILESCl.O.c1ccc(OCCCCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C34H32N4O.ClH.H2O/c1(11-22-35-29-21-23-36-28-16-6-3-13-25(28)29)2-12-24-39-33-20-10-9-19-32(33)38-34-26-14-4-7-17-30(26)37-31-18-8-5-15-27(31)34;;/h3-10,13-21,23H,1-2,11-12,22,24H2,(H,35,36)(H,37,38);1H;1H2
InChIKeyKDJHQEIWGMADLS-UHFFFAOYSA-N
MW567.13 g/mol
LogP8.33
Rot. Bonds11

About N-[2-[6-(quinolin-4-ylamino)hexoxy]phenyl]acridin-9-amine;hydrate;hydrochloride

N-[2-[6-(quinolin-4-ylamino)hexoxy]phenyl]acridin-9-amine;hydrate;hydrochloride (PubChem CID 90680014) has the molecular formula C34H35ClN4O2 and a molecular weight of 567.13 g/mol. Its IUPAC name is N-[2-[6-(quinolin-4-ylamino)hexoxy]phenyl]acridin-9-amine;hydrate;hydrochloride.

Molecular Properties

Compound NameN-[2-[6-(quinolin-4-ylamino)hexoxy]phenyl]acridin-9-amine;hydrate;hydrochloride
PubChem CID90680014
Molecular FormulaC34H35ClN4O2
Molecular Weight567.13 g/mol
Exact Mass566.24
IUPAC NameN-[2-[6-(quinolin-4-ylamino)hexoxy]phenyl]acridin-9-amine;hydrate;hydrochloride
SMILESCl.O.c1ccc(OCCCCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C34H32N4O.ClH.H2O/c1(11-22-35-29-21-23-36-28-16-6-3-13-25(28)29)2-12-24-39-33-20-10-9-19-32(33)38-34-26-14-4-7-17-30(26)37-31-18-8-5-15-27(31)34;;/h3-10,13-21,23H,1-2,11-12,22,24H2,(H,35,36)(H,37,38);1H;1H2
InChIKeyKDJHQEIWGMADLS-UHFFFAOYSA-N
XLogP8.33
TPSA90.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.13
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

YoYo-1
CID 6438136
8-Methoxy-N-(2-methylphenyl)-4-quinolinamine
CID 125497
6-{5-[(2S)-2-amino-3-(quinolin-3-yl)propoxy]pyridin-3-yl}isoquinoline
CID 23647000
N-(4-(3-(piperidin-1-yl)propoxy)phenethyl)-5,6,7,8-tetrahydroacridin-9-amine
CID 11004759
[(4-{2-[(2R)-Piperidin-2-yl]ethoxy}quinoline-3,6-diyl)dibenzene-3,1-diyl]dimethanol
CID 52936831
Kryptofix 5
CID 93310
N-(4-(3-(piperidin-1-yl)propoxy)phenyl)quinolin-4-amine
CID 10067161
{3-[4-(3-Piperidin-1-yl-propoxy)-phenyl]-propyl}-quinolin-4-yl-amine; Oxalic acid
CID 10949464
{2-[4-(3-Piperidin-1-yl-propoxy)-phenyl]-ethyl}-quinolin-4-yl-amine; Oxalic acid
CID 11003651
N,N'-bis(3-methoxyacridin-9-yl)hexane-1,6-diamine
CID 319095
3-(1H-indol-3-yl)-N-((4-phenyl-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)methyl)propan-1-amine
CID 9865576
N-((4-benzyl-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)methyl)-3-(1H-indol-3-yl)propan-1-amine
CID 9909555

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(quinolin-4-ylamino)hexoxy]phenyl]acridin-9-amine;hydrate;hydrochloride?
The IUPAC name of N-[2-[6-(quinolin-4-ylamino)hexoxy]phenyl]acridin-9-amine;hydrate;hydrochloride (CID 90680014) is N-[2-[6-(quinolin-4-ylamino)hexoxy]phenyl]acridin-9-amine;hydrate;hydrochloride.
What is the SMILES notation for N-[2-[6-(quinolin-4-ylamino)hexoxy]phenyl]acridin-9-amine;hydrate;hydrochloride?
The canonical SMILES for N-[2-[6-(quinolin-4-ylamino)hexoxy]phenyl]acridin-9-amine;hydrate;hydrochloride is Cl.O.c1ccc(OCCCCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of N-[2-[6-(quinolin-4-ylamino)hexoxy]phenyl]acridin-9-amine;hydrate;hydrochloride?
The InChIKey is KDJHQEIWGMADLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O.ClH.H2O/c1(11-22-35-29-21-23-36-28-16-6-3-13-25(28)29)2-12-24-39-33-20-10-9-19-32(33)38-34-26-14-4-7-17-30(26)37-31-18-8-5-15-27(31)34;;/h3-10,13-21,23H,1-2,11-12,22,24H2,(H,35,36)(H,37,38);1H;1H2.
What are the key properties of N-[2-[6-(quinolin-4-ylamino)hexoxy]phenyl]acridin-9-amine;hydrate;hydrochloride?
N-[2-[6-(quinolin-4-ylamino)hexoxy]phenyl]acridin-9-amine;hydrate;hydrochloride has a molecular weight of 567.13 g/mol, XLogP of 8.33, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(quinolin-4-ylamino)hexoxy]phenyl]acridin-9-amine;hydrate;hydrochloride is sourced from PubChem (CID 90680014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).