N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N'-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride

C23H29ClN6O3 — CID 44527632

IUPACN-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N'-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride
SMILESCOc1ccc2nccc(N3CCC(NCCNCc4cc5c(cn4)OCCO5)C3)c2n1.Cl
InChIInChI=1S/C23H28N6O3.ClH/c1-30-22-3-2-18-23(28-22)19(4-6-26-18)29-9-5-16(15-29)25-8-7-24-13-17-12-20-21(14-27-17)32-11-10-31-20;/h2-4,6,12,14,16,24-25H,5,7-11,13,15H2,1H3;1H
InChIKeyQYGTWVZEIHWLIB-UHFFFAOYSA-N
MW472.98 g/mol
LogP2.18
Rot. Bonds8

About N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N'-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride

N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N'-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride (PubChem CID 44527632) has the molecular formula C23H29ClN6O3 and a molecular weight of 472.98 g/mol. Its IUPAC name is N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N'-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N'-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride
PubChem CID44527632
Molecular FormulaC23H29ClN6O3
Molecular Weight472.98 g/mol
Exact Mass472.20
IUPAC NameN-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N'-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride
SMILESCOc1ccc2nccc(N3CCC(NCCNCc4cc5c(cn4)OCCO5)C3)c2n1.Cl
InChIInChI=1S/C23H28N6O3.ClH/c1-30-22-3-2-18-23(28-22)19(4-6-26-18)29-9-5-16(15-29)25-8-7-24-13-17-12-20-21(14-27-17)32-11-10-31-20;/h2-4,6,12,14,16,24-25H,5,7-11,13,15H2,1H3;1H
InChIKeyQYGTWVZEIHWLIB-UHFFFAOYSA-N
XLogP2.18
TPSA93.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N'-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N'-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride (CID 44527632) is N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N'-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N'-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N'-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride is COc1ccc2nccc(N3CCC(NCCNCc4cc5c(cn4)OCCO5)C3)c2n1.Cl.
What is the InChIKey of N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N'-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride?
The InChIKey is QYGTWVZEIHWLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3.ClH/c1-30-22-3-2-18-23(28-22)19(4-6-26-18)29-9-5-16(15-29)25-8-7-24-13-17-12-20-21(14-27-17)32-11-10-31-20;/h2-4,6,12,14,16,24-25H,5,7-11,13,15H2,1H3;1H.
What are the key properties of N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N'-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride?
N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N'-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride has a molecular weight of 472.98 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N'-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 44527632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).