2-(3,4-dimethoxyphenyl)-5-[methyl-[2-[methyl-[(3-methyl-4-oxo-2-phenylchromen-8-yl)methyl]amino]ethyl]amino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride

C37H48ClN3O5 — CID 67795799

IUPAC2-(3,4-dimethoxyphenyl)-5-[methyl-[2-[methyl-[(3-methyl-4-oxo-2-phenylchromen-8-yl)methyl]amino]ethyl]amino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
SMILESCOc1ccc(C(C#N)(CCCN(C)CCN(C)Cc2cccc3c(=O)c(C)c(-c4ccccc4)oc23)C(C)C)cc1OC.Cl.O
InChIInChI=1S/C37H45N3O4.ClH.H2O/c1-26(2)37(25-38,30-17-18-32(42-6)33(23-30)43-7)19-12-20-39(4)21-22-40(5)24-29-15-11-16-31-34(41)27(3)35(44-36(29)31)28-13-9-8-10-14-28;;/h8-11,13-18,23,26H,12,19-22,24H2,1-7H3;1H;1H2
InChIKeyKOQJCCNDGVONAS-UHFFFAOYSA-N
MW650.26 g/mol
LogP6.64
Rot. Bonds14

About 2-(3,4-dimethoxyphenyl)-5-[methyl-[2-[methyl-[(3-methyl-4-oxo-2-phenylchromen-8-yl)methyl]amino]ethyl]amino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride

2-(3,4-dimethoxyphenyl)-5-[methyl-[2-[methyl-[(3-methyl-4-oxo-2-phenylchromen-8-yl)methyl]amino]ethyl]amino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride (PubChem CID 67795799) has the molecular formula C37H48ClN3O5 and a molecular weight of 650.26 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[methyl-[2-[methyl-[(3-methyl-4-oxo-2-phenylchromen-8-yl)methyl]amino]ethyl]amino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[methyl-[2-[methyl-[(3-methyl-4-oxo-2-phenylchromen-8-yl)methyl]amino]ethyl]amino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
PubChem CID67795799
Molecular FormulaC37H48ClN3O5
Molecular Weight650.26 g/mol
Exact Mass649.33
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[methyl-[2-[methyl-[(3-methyl-4-oxo-2-phenylchromen-8-yl)methyl]amino]ethyl]amino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
SMILESCOc1ccc(C(C#N)(CCCN(C)CCN(C)Cc2cccc3c(=O)c(C)c(-c4ccccc4)oc23)C(C)C)cc1OC.Cl.O
InChIInChI=1S/C37H45N3O4.ClH.H2O/c1-26(2)37(25-38,30-17-18-32(42-6)33(23-30)43-7)19-12-20-39(4)21-22-40(5)24-29-15-11-16-31-34(41)27(3)35(44-36(29)31)28-13-9-8-10-14-28;;/h8-11,13-18,23,26H,12,19-22,24H2,1-7H3;1H;1H2
InChIKeyKOQJCCNDGVONAS-UHFFFAOYSA-N
XLogP6.64
TPSA110.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.26
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3,4-dimethoxyphenyl)-5-[methyl-[2-[methyl-[(3-methyl-4-oxo-2-phenylchromen-8-yl)methyl]amino]ethyl]amino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[methyl-[2-[methyl-[(3-methyl-4-oxo-2-phenylchromen-8-yl)methyl]amino]ethyl]amino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[methyl-[2-[methyl-[(3-methyl-4-oxo-2-phenylchromen-8-yl)methyl]amino]ethyl]amino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride (CID 67795799) is 2-(3,4-dimethoxyphenyl)-5-[methyl-[2-[methyl-[(3-methyl-4-oxo-2-phenylchromen-8-yl)methyl]amino]ethyl]amino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[methyl-[2-[methyl-[(3-methyl-4-oxo-2-phenylchromen-8-yl)methyl]amino]ethyl]amino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[methyl-[2-[methyl-[(3-methyl-4-oxo-2-phenylchromen-8-yl)methyl]amino]ethyl]amino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride is COc1ccc(C(C#N)(CCCN(C)CCN(C)Cc2cccc3c(=O)c(C)c(-c4ccccc4)oc23)C(C)C)cc1OC.Cl.O.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[methyl-[2-[methyl-[(3-methyl-4-oxo-2-phenylchromen-8-yl)methyl]amino]ethyl]amino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride?
The InChIKey is KOQJCCNDGVONAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O4.ClH.H2O/c1-26(2)37(25-38,30-17-18-32(42-6)33(23-30)43-7)19-12-20-39(4)21-22-40(5)24-29-15-11-16-31-34(41)27(3)35(44-36(29)31)28-13-9-8-10-14-28;;/h8-11,13-18,23,26H,12,19-22,24H2,1-7H3;1H;1H2.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[methyl-[2-[methyl-[(3-methyl-4-oxo-2-phenylchromen-8-yl)methyl]amino]ethyl]amino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride?
2-(3,4-dimethoxyphenyl)-5-[methyl-[2-[methyl-[(3-methyl-4-oxo-2-phenylchromen-8-yl)methyl]amino]ethyl]amino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride has a molecular weight of 650.26 g/mol, XLogP of 6.64, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-[methyl-[2-[methyl-[(3-methyl-4-oxo-2-phenylchromen-8-yl)methyl]amino]ethyl]amino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride is sourced from PubChem (CID 67795799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).