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

C23H28ClN5O3S — CID 44527014

IUPACN-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethanamine;hydrochloride
SMILESCOc1ccc2nccc(N3CCC(SCCNCc4cc5c(cn4)OCCO5)C3)c2n1.Cl
InChIInChI=1S/C23H27N5O3S.ClH/c1-29-22-3-2-18-23(27-22)19(4-6-25-18)28-8-5-17(15-28)32-11-7-24-13-16-12-20-21(14-26-16)31-10-9-30-20;/h2-4,6,12,14,17,24H,5,7-11,13,15H2,1H3;1H
InChIKeyVYGRADIKJYASCZ-UHFFFAOYSA-N
MW490.03 g/mol
LogP3.33
Rot. Bonds8

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

N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethanamine;hydrochloride (PubChem CID 44527014) has the molecular formula C23H28ClN5O3S and a molecular weight of 490.03 g/mol. Its IUPAC name is N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethanamine;hydrochloride
PubChem CID44527014
Molecular FormulaC23H28ClN5O3S
Molecular Weight490.03 g/mol
Exact Mass489.16
IUPAC NameN-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethanamine;hydrochloride
SMILESCOc1ccc2nccc(N3CCC(SCCNCc4cc5c(cn4)OCCO5)C3)c2n1.Cl
InChIInChI=1S/C23H27N5O3S.ClH/c1-29-22-3-2-18-23(27-22)19(4-6-25-18)28-8-5-17(15-28)32-11-7-24-13-16-12-20-21(14-26-16)31-10-9-30-20;/h2-4,6,12,14,17,24H,5,7-11,13,15H2,1H3;1H
InChIKeyVYGRADIKJYASCZ-UHFFFAOYSA-N
XLogP3.33
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 53.33
H-Bond Donors ≤ 51
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)-2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethanamine;hydrochloride?
The IUPAC name of N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethanamine;hydrochloride (CID 44527014) is N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethanamine;hydrochloride?
The canonical SMILES for N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethanamine;hydrochloride is COc1ccc2nccc(N3CCC(SCCNCc4cc5c(cn4)OCCO5)C3)c2n1.Cl.
What is the InChIKey of N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethanamine;hydrochloride?
The InChIKey is VYGRADIKJYASCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S.ClH/c1-29-22-3-2-18-23(27-22)19(4-6-25-18)28-8-5-17(15-28)32-11-7-24-13-16-12-20-21(14-26-16)31-10-9-30-20;/h2-4,6,12,14,17,24H,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)-2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethanamine;hydrochloride?
N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethanamine;hydrochloride has a molecular weight of 490.03 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 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)-2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethanamine;hydrochloride is sourced from PubChem (CID 44527014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).