(4S)-7-ethoxy-4-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline

C16H25N3O — CID 9169669

IUPAC(4S)-7-ethoxy-4-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1ccc2c(c1)CNC[C@H]2N1CCN(C)CC1
InChIInChI=1S/C16H25N3O/c1-3-20-14-4-5-15-13(10-14)11-17-12-16(15)19-8-6-18(2)7-9-19/h4-5,10,16-17H,3,6-9,11-12H2,1-2H3/t16-/m1/s1
InChIKeyHGHHZSOGKKIZAX-MRXNPFEDSA-N
MW275.40 g/mol
LogP1.48
Rot. Bonds3

About (4S)-7-ethoxy-4-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline

(4S)-7-ethoxy-4-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 9169669) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is (4S)-7-ethoxy-4-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(4S)-7-ethoxy-4-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID9169669
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name(4S)-7-ethoxy-4-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1ccc2c(c1)CNC[C@H]2N1CCN(C)CC1
InChIInChI=1S/C16H25N3O/c1-3-20-14-4-5-15-13(10-14)11-17-12-16(15)19-8-6-18(2)7-9-19/h4-5,10,16-17H,3,6-9,11-12H2,1-2H3/t16-/m1/s1
InChIKeyHGHHZSOGKKIZAX-MRXNPFEDSA-N
XLogP1.48
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-7-ethoxy-4-(4-ethylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 9169681
(4R)-6-ethoxy-4-(4-ethylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 9169609
(4R)-7-methoxy-4-(4-propylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 9169422
(4R)-6-methoxy-4-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 9169269
(4R)-7-ethoxy-N,N-dipropyl-1,2,3,4-tetrahydroisoquinolin-4-amine
CID 9169656
7-ethoxy-4-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline
CID 82129109
4-(4-methyl-1,4-diazepan-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 63938382
(4R)-7-methyl-4-pyrrolidin-1-yl-1,2,3,4-tetrahydroisoquinoline
CID 9170495
(4S)-N,N-diethyl-4-piperidin-1-yl-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 9170274
(4S)-4-(azepan-1-yl)-N,N-diethyl-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 9170280
(4S)-7-fluoro-4-pyrrolidin-1-yl-1,2,3,4-tetrahydroisoquinoline
CID 9169066
(4S)-7-fluoro-4-piperidin-1-yl-1,2,3,4-tetrahydroisoquinoline
CID 9169081

Frequently Asked Questions

What is the IUPAC name of (4S)-7-ethoxy-4-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (4S)-7-ethoxy-4-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline (CID 9169669) is (4S)-7-ethoxy-4-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (4S)-7-ethoxy-4-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (4S)-7-ethoxy-4-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline is CCOc1ccc2c(c1)CNC[C@H]2N1CCN(C)CC1.
What is the InChIKey of (4S)-7-ethoxy-4-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is HGHHZSOGKKIZAX-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H25N3O/c1-3-20-14-4-5-15-13(10-14)11-17-12-16(15)19-8-6-18(2)7-9-19/h4-5,10,16-17H,3,6-9,11-12H2,1-2H3/t16-/m1/s1.
What are the key properties of (4S)-7-ethoxy-4-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline?
(4S)-7-ethoxy-4-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 275.40 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-ethoxy-4-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 9169669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).