1-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]hexan-2-one

C39H53N3O5 — CID 158074645

IUPAC1-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]hexan-2-one
SMILESCCCCC(=O)Cc1c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc2c(c1NCC1(C)COC(C)(C)OC1)CCCC2
InChIInChI=1S/C39H53N3O5/c1-7-8-11-30(43)22-34-36(40-25-39(4)26-46-38(2,3)47-27-39)33-12-9-10-13-35(33)41-37(34)42(23-28-14-18-31(44-5)19-15-28)24-29-16-20-32(45-6)21-17-29/h14-21H,7-13,22-27H2,1-6H3,(H,40,41)
InChIKeyPYKUEXNQLRREES-UHFFFAOYSA-N
MW643.87 g/mol
LogP7.69
Rot. Bonds15

About 1-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]hexan-2-one

1-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]hexan-2-one (PubChem CID 158074645) has the molecular formula C39H53N3O5 and a molecular weight of 643.87 g/mol. Its IUPAC name is 1-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]hexan-2-one.

Molecular Properties

Compound Name1-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]hexan-2-one
PubChem CID158074645
Molecular FormulaC39H53N3O5
Molecular Weight643.87 g/mol
Exact Mass643.40
IUPAC Name1-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]hexan-2-one
SMILESCCCCC(=O)Cc1c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc2c(c1NCC1(C)COC(C)(C)OC1)CCCC2
InChIInChI=1S/C39H53N3O5/c1-7-8-11-30(43)22-34-36(40-25-39(4)26-46-38(2,3)47-27-39)33-12-9-10-13-35(33)41-37(34)42(23-28-14-18-31(44-5)19-15-28)24-29-16-20-32(45-6)21-17-29/h14-21H,7-13,22-27H2,1-6H3,(H,40,41)
InChIKeyPYKUEXNQLRREES-UHFFFAOYSA-N
XLogP7.69
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.87
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]hexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]hexan-2-one?
The IUPAC name of 1-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]hexan-2-one (CID 158074645) is 1-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]hexan-2-one.
What is the SMILES notation for 1-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]hexan-2-one?
The canonical SMILES for 1-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]hexan-2-one is CCCCC(=O)Cc1c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc2c(c1NCC1(C)COC(C)(C)OC1)CCCC2.
What is the InChIKey of 1-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]hexan-2-one?
The InChIKey is PYKUEXNQLRREES-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N3O5/c1-7-8-11-30(43)22-34-36(40-25-39(4)26-46-38(2,3)47-27-39)33-12-9-10-13-35(33)41-37(34)42(23-28-14-18-31(44-5)19-15-28)24-29-16-20-32(45-6)21-17-29/h14-21H,7-13,22-27H2,1-6H3,(H,40,41).
What are the key properties of 1-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]hexan-2-one?
1-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]hexan-2-one has a molecular weight of 643.87 g/mol, XLogP of 7.69, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]hexan-2-one is sourced from PubChem (CID 158074645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).