(3R)-N,8-dimethyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine;(3R)-8-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine

C31H48N6O2 — CID 160895817

IUPAC(3R)-N,8-dimethyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine;(3R)-8-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine
SMILESCN[C@H]1COc2c(C)ccc(N3CCN(C)CC3)c2C1.Cc1ccc(N2CCN(C)CC2)c2c1OC[C@H](N)C2
InChIInChI=1S/C16H25N3O.C15H23N3O/c1-12-4-5-15(19-8-6-18(3)7-9-19)14-10-13(17-2)11-20-16(12)14;1-11-3-4-14(18-7-5-17(2)6-8-18)13-9-12(16)10-19-15(11)13/h4-5,13,17H,6-11H2,1-3H3;3-4,12H,5-10,16H2,1-2H3/t13-;12-/m11/s1
InChIKeySOWBBQPOSFHTRH-HDVCFILGSA-N
MW536.77 g/mol
LogP2.28
Rot. Bonds3

About (3R)-N,8-dimethyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine;(3R)-8-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine

(3R)-N,8-dimethyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine;(3R)-8-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine (PubChem CID 160895817) has the molecular formula C31H48N6O2 and a molecular weight of 536.77 g/mol. Its IUPAC name is (3R)-N,8-dimethyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine;(3R)-8-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine.

Molecular Properties

Compound Name(3R)-N,8-dimethyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine;(3R)-8-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine
PubChem CID160895817
Molecular FormulaC31H48N6O2
Molecular Weight536.77 g/mol
Exact Mass536.38
IUPAC Name(3R)-N,8-dimethyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine;(3R)-8-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine
SMILESCN[C@H]1COc2c(C)ccc(N3CCN(C)CC3)c2C1.Cc1ccc(N2CCN(C)CC2)c2c1OC[C@H](N)C2
InChIInChI=1S/C16H25N3O.C15H23N3O/c1-12-4-5-15(19-8-6-18(3)7-9-19)14-10-13(17-2)11-20-16(12)14;1-11-3-4-14(18-7-5-17(2)6-8-18)13-9-12(16)10-19-15(11)13/h4-5,13,17H,6-11H2,1-3H3;3-4,12H,5-10,16H2,1-2H3/t13-;12-/m11/s1
InChIKeySOWBBQPOSFHTRH-HDVCFILGSA-N
XLogP2.28
TPSA69.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.77
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-N,8-dimethyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine;(3R)-8-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(7-{[(2R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)-6-oxopiperazin-2-yl]methoxy}-1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide
CID 11330998
1-(3-(Benzyloxy)-2-methylphenyl)piperazine
CID 25263303
N-[2-(7-{[(2R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)piperazin-2-yl]methoxy}-1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide
CID 11250413
1-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phenyl}-6-(1,2,,3,4-tetrahydro-quinolin-7-yloxymethyl)-piperazin-2-one
CID 11840980
Ketopiperazine-based inhibitor, 2
CID 23644725
3-[2-Methyl-3-(piperazin-1-yl)phenoxymethyl]benzonitrile
CID 25263306
1-{2-methyl-3-[(1S)-1-phenylethoxy]phenyl}piperazine
CID 25263311
1-{2-methyl-3-[(1R)-1-phenylethoxy]phenyl}piperazine
CID 25263312
(5-Allyl-2,2,4-trimethyl-2,5-dihydro-1H-6-oxa-1-aza-chrysen-10-yl)-methyl-amine
CID 10860931
(R)-1-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phenyl}-6-(1,2,3,4-tetrahydro-quinolin-7-yloxymethyl)-piperazin-2-one
CID 44401946
(4aS,5R,10bS)-5-(1-benzylpiperidin-4-yl)-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71654695
1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(3-methoxyphenyl)-1-[2-(4-morpholinyl)ethyl]thiourea
CID 16189621

Frequently Asked Questions

What is the IUPAC name of (3R)-N,8-dimethyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine;(3R)-8-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine?
The IUPAC name of (3R)-N,8-dimethyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine;(3R)-8-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine (CID 160895817) is (3R)-N,8-dimethyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine;(3R)-8-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine.
What is the SMILES notation for (3R)-N,8-dimethyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine;(3R)-8-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine?
The canonical SMILES for (3R)-N,8-dimethyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine;(3R)-8-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine is CN[C@H]1COc2c(C)ccc(N3CCN(C)CC3)c2C1.Cc1ccc(N2CCN(C)CC2)c2c1OC[C@H](N)C2.
What is the InChIKey of (3R)-N,8-dimethyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine;(3R)-8-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine?
The InChIKey is SOWBBQPOSFHTRH-HDVCFILGSA-N. The full InChI is InChI=1S/C16H25N3O.C15H23N3O/c1-12-4-5-15(19-8-6-18(3)7-9-19)14-10-13(17-2)11-20-16(12)14;1-11-3-4-14(18-7-5-17(2)6-8-18)13-9-12(16)10-19-15(11)13/h4-5,13,17H,6-11H2,1-3H3;3-4,12H,5-10,16H2,1-2H3/t13-;12-/m11/s1.
What are the key properties of (3R)-N,8-dimethyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine;(3R)-8-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine?
(3R)-N,8-dimethyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine;(3R)-8-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine has a molecular weight of 536.77 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N,8-dimethyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine;(3R)-8-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-amine is sourced from PubChem (CID 160895817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).