N-(cyclopropylmethyl)-2-[2,6-dimethoxy-4-(methoxymethyl)phenoxy]-3-methyl-N-(oxan-4-yl)quinolin-5-amine

C29H36N2O5 — CID 70681900

IUPACN-(cyclopropylmethyl)-2-[2,6-dimethoxy-4-(methoxymethyl)phenoxy]-3-methyl-N-(oxan-4-yl)quinolin-5-amine
SMILESCOCc1cc(OC)c(Oc2nc3cccc(N(CC4CC4)C4CCOCC4)c3cc2C)c(OC)c1
InChIInChI=1S/C29H36N2O5/c1-19-14-23-24(6-5-7-25(23)31(17-20-8-9-20)22-10-12-35-13-11-22)30-29(19)36-28-26(33-3)15-21(18-32-2)16-27(28)34-4/h5-7,14-16,20,22H,8-13,17-18H2,1-4H3
InChIKeyLBADOEUQCDRLKE-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.89
Rot. Bonds10

About N-(cyclopropylmethyl)-2-[2,6-dimethoxy-4-(methoxymethyl)phenoxy]-3-methyl-N-(oxan-4-yl)quinolin-5-amine

N-(cyclopropylmethyl)-2-[2,6-dimethoxy-4-(methoxymethyl)phenoxy]-3-methyl-N-(oxan-4-yl)quinolin-5-amine (PubChem CID 70681900) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[2,6-dimethoxy-4-(methoxymethyl)phenoxy]-3-methyl-N-(oxan-4-yl)quinolin-5-amine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[2,6-dimethoxy-4-(methoxymethyl)phenoxy]-3-methyl-N-(oxan-4-yl)quinolin-5-amine
PubChem CID70681900
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC NameN-(cyclopropylmethyl)-2-[2,6-dimethoxy-4-(methoxymethyl)phenoxy]-3-methyl-N-(oxan-4-yl)quinolin-5-amine
SMILESCOCc1cc(OC)c(Oc2nc3cccc(N(CC4CC4)C4CCOCC4)c3cc2C)c(OC)c1
InChIInChI=1S/C29H36N2O5/c1-19-14-23-24(6-5-7-25(23)31(17-20-8-9-20)22-10-12-35-13-11-22)30-29(19)36-28-26(33-3)15-21(18-32-2)16-27(28)34-4/h5-7,14-16,20,22H,8-13,17-18H2,1-4H3
InChIKeyLBADOEUQCDRLKE-UHFFFAOYSA-N
XLogP5.89
TPSA62.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[2,6-dimethoxy-4-(methoxymethyl)phenoxy]-3-methyl-N-(oxan-4-yl)quinolin-5-amine?
The IUPAC name of N-(cyclopropylmethyl)-2-[2,6-dimethoxy-4-(methoxymethyl)phenoxy]-3-methyl-N-(oxan-4-yl)quinolin-5-amine (CID 70681900) is N-(cyclopropylmethyl)-2-[2,6-dimethoxy-4-(methoxymethyl)phenoxy]-3-methyl-N-(oxan-4-yl)quinolin-5-amine.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[2,6-dimethoxy-4-(methoxymethyl)phenoxy]-3-methyl-N-(oxan-4-yl)quinolin-5-amine?
The canonical SMILES for N-(cyclopropylmethyl)-2-[2,6-dimethoxy-4-(methoxymethyl)phenoxy]-3-methyl-N-(oxan-4-yl)quinolin-5-amine is COCc1cc(OC)c(Oc2nc3cccc(N(CC4CC4)C4CCOCC4)c3cc2C)c(OC)c1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[2,6-dimethoxy-4-(methoxymethyl)phenoxy]-3-methyl-N-(oxan-4-yl)quinolin-5-amine?
The InChIKey is LBADOEUQCDRLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-19-14-23-24(6-5-7-25(23)31(17-20-8-9-20)22-10-12-35-13-11-22)30-29(19)36-28-26(33-3)15-21(18-32-2)16-27(28)34-4/h5-7,14-16,20,22H,8-13,17-18H2,1-4H3.
What are the key properties of N-(cyclopropylmethyl)-2-[2,6-dimethoxy-4-(methoxymethyl)phenoxy]-3-methyl-N-(oxan-4-yl)quinolin-5-amine?
N-(cyclopropylmethyl)-2-[2,6-dimethoxy-4-(methoxymethyl)phenoxy]-3-methyl-N-(oxan-4-yl)quinolin-5-amine has a molecular weight of 492.62 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[2,6-dimethoxy-4-(methoxymethyl)phenoxy]-3-methyl-N-(oxan-4-yl)quinolin-5-amine is sourced from PubChem (CID 70681900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).