bis(N-(2-pyrrolidin-1-ylethyl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine);hexahydrate;hydrochloride

C38H59ClN6O8 — CID 24835601

IUPACbis(N-(2-pyrrolidin-1-ylethyl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine);hexahydrate;hydrochloride
SMILESCl.O.O.O.O.O.O.c1ccc2c(c1)OCc1ncccc1C2NCCN1CCCC1.c1ccc2c(c1)OCc1ncccc1C2NCCN1CCCC1
InChIInChI=1S/2C19H23N3O.ClH.6H2O/c2*1-2-8-18-16(6-1)19(21-10-13-22-11-3-4-12-22)15-7-5-9-20-17(15)14-23-18;;;;;;;/h2*1-2,5-9,19,21H,3-4,10-14H2;1H;6*1H2
InChIKeyPKAHXFTZKSUSGH-UHFFFAOYSA-N
MW763.38 g/mol
LogP0.97
Rot. Bonds8

About bis(N-(2-pyrrolidin-1-ylethyl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine);hexahydrate;hydrochloride

bis(N-(2-pyrrolidin-1-ylethyl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine);hexahydrate;hydrochloride (PubChem CID 24835601) has the molecular formula C38H59ClN6O8 and a molecular weight of 763.38 g/mol. Its IUPAC name is bis(N-(2-pyrrolidin-1-ylethyl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine);hexahydrate;hydrochloride.

Molecular Properties

Compound Namebis(N-(2-pyrrolidin-1-ylethyl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine);hexahydrate;hydrochloride
PubChem CID24835601
Molecular FormulaC38H59ClN6O8
Molecular Weight763.38 g/mol
Exact Mass762.41
IUPAC Namebis(N-(2-pyrrolidin-1-ylethyl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine);hexahydrate;hydrochloride
SMILESCl.O.O.O.O.O.O.c1ccc2c(c1)OCc1ncccc1C2NCCN1CCCC1.c1ccc2c(c1)OCc1ncccc1C2NCCN1CCCC1
InChIInChI=1S/2C19H23N3O.ClH.6H2O/c2*1-2-8-18-16(6-1)19(21-10-13-22-11-3-4-12-22)15-7-5-9-20-17(15)14-23-18;;;;;;;/h2*1-2,5-9,19,21H,3-4,10-14H2;1H;6*1H2
InChIKeyPKAHXFTZKSUSGH-UHFFFAOYSA-N
XLogP0.97
TPSA263.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500763.38
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(N-(2-pyrrolidin-1-ylethyl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine);hexahydrate;hydrochloride?
The IUPAC name of bis(N-(2-pyrrolidin-1-ylethyl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine);hexahydrate;hydrochloride (CID 24835601) is bis(N-(2-pyrrolidin-1-ylethyl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine);hexahydrate;hydrochloride.
What is the SMILES notation for bis(N-(2-pyrrolidin-1-ylethyl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine);hexahydrate;hydrochloride?
The canonical SMILES for bis(N-(2-pyrrolidin-1-ylethyl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine);hexahydrate;hydrochloride is Cl.O.O.O.O.O.O.c1ccc2c(c1)OCc1ncccc1C2NCCN1CCCC1.c1ccc2c(c1)OCc1ncccc1C2NCCN1CCCC1.
What is the InChIKey of bis(N-(2-pyrrolidin-1-ylethyl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine);hexahydrate;hydrochloride?
The InChIKey is PKAHXFTZKSUSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H23N3O.ClH.6H2O/c2*1-2-8-18-16(6-1)19(21-10-13-22-11-3-4-12-22)15-7-5-9-20-17(15)14-23-18;;;;;;;/h2*1-2,5-9,19,21H,3-4,10-14H2;1H;6*1H2.
What are the key properties of bis(N-(2-pyrrolidin-1-ylethyl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine);hexahydrate;hydrochloride?
bis(N-(2-pyrrolidin-1-ylethyl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine);hexahydrate;hydrochloride has a molecular weight of 763.38 g/mol, XLogP of 0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-(2-pyrrolidin-1-ylethyl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine);hexahydrate;hydrochloride is sourced from PubChem (CID 24835601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).