(4R,4aR)-2-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C22H22N4O2 — CID 1226127

IUPAC(4R,4aR)-2-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCOCc1cc([C@H]2[C@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC
InChIInChI=1S/C22H22N4O2/c1-27-11-15-9-14(7-8-19(15)28-2)20-17-6-4-3-5-16(17)18(10-23)21(26)22(20,12-24)13-25/h5,7-9,17,20H,3-4,6,11,26H2,1-2H3/t17-,20-/m0/s1
InChIKeyGXCMQPIUKNIDGX-PXNSSMCTSA-N
MW374.44 g/mol
LogP3.44
Rot. Bonds4

About (4R,4aR)-2-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

(4R,4aR)-2-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 1226127) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is (4R,4aR)-2-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4R,4aR)-2-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID1226127
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name(4R,4aR)-2-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCOCc1cc([C@H]2[C@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC
InChIInChI=1S/C22H22N4O2/c1-27-11-15-9-14(7-8-19(15)28-2)20-17-6-4-3-5-16(17)18(10-23)21(26)22(20,12-24)13-25/h5,7-9,17,20H,3-4,6,11,26H2,1-2H3/t17-,20-/m0/s1
InChIKeyGXCMQPIUKNIDGX-PXNSSMCTSA-N
XLogP3.44
TPSA115.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR)-2-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4R,4aR)-2-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 1226127) is (4R,4aR)-2-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4R,4aR)-2-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4R,4aR)-2-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is COCc1cc([C@H]2[C@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC.
What is the InChIKey of (4R,4aR)-2-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is GXCMQPIUKNIDGX-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-27-11-15-9-14(7-8-19(15)28-2)20-17-6-4-3-5-16(17)18(10-23)21(26)22(20,12-24)13-25/h5,7-9,17,20H,3-4,6,11,26H2,1-2H3/t17-,20-/m0/s1.
What are the key properties of (4R,4aR)-2-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4R,4aR)-2-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 374.44 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR)-2-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 1226127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).