2-[4-[(1S,7S,8aR)-3-amino-7-tert-butyl-2,2,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]phenoxy]acetamide

C25H27N5O2 — CID 1388133

IUPAC2-[4-[(1S,7S,8aR)-3-amino-7-tert-butyl-2,2,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]phenoxy]acetamide
SMILESCC(C)(C)[C@H]1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(OCC(N)=O)cc3)[C@H]2C1
InChIInChI=1S/C25H27N5O2/c1-24(2,3)16-6-9-18-19(10-16)22(25(13-27,14-28)23(30)20(18)11-26)15-4-7-17(8-5-15)32-12-21(29)31/h4-5,7-9,16,19,22H,6,10,12,30H2,1-3H3,(H2,29,31)/t16-,19-,22+/m0/s1
InChIKeyAHKCLKDMQLRBOW-XWFZLUIHSA-N
MW429.52 g/mol
LogP3.42
Rot. Bonds4

About 2-[4-[(1S,7S,8aR)-3-amino-7-tert-butyl-2,2,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]phenoxy]acetamide

2-[4-[(1S,7S,8aR)-3-amino-7-tert-butyl-2,2,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]phenoxy]acetamide (PubChem CID 1388133) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[4-[(1S,7S,8aR)-3-amino-7-tert-butyl-2,2,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(1S,7S,8aR)-3-amino-7-tert-butyl-2,2,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]phenoxy]acetamide
PubChem CID1388133
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name2-[4-[(1S,7S,8aR)-3-amino-7-tert-butyl-2,2,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]phenoxy]acetamide
SMILESCC(C)(C)[C@H]1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(OCC(N)=O)cc3)[C@H]2C1
InChIInChI=1S/C25H27N5O2/c1-24(2,3)16-6-9-18-19(10-16)22(25(13-27,14-28)23(30)20(18)11-26)15-4-7-17(8-5-15)32-12-21(29)31/h4-5,7-9,16,19,22H,6,10,12,30H2,1-3H3,(H2,29,31)/t16-,19-,22+/m0/s1
InChIKeyAHKCLKDMQLRBOW-XWFZLUIHSA-N
XLogP3.42
TPSA149.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[(1S,7S,8aR)-3-amino-7-tert-butyl-2,2,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]phenoxy]acetamide with MolForge

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Related Compounds

(4S,4aS,6S)-2-amino-6-tert-butyl-4-(3-methoxy-4-phenylmethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 98371131
(4R,4aS,6S)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51522770
(4S,4aS,6S)-2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51399824
(4S,4aS,6R)-2-amino-4-(4-tert-butylphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 92915055
(4S,4aR,6S)-2-amino-4-(4-methoxyphenyl)-6-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 92846524
(4S,4aS,6S)-2-amino-6-tert-butyl-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 6552040
6-amino-8-(4-ethoxyphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
CID 3362502
(8R,8aS)-6-amino-8-(4-ethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
CID 90486046
(4R,4aS)-2-amino-4,6-diphenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 11838440
(8R,8aR)-6-amino-2-methyl-8-(4-prop-2-enoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51697560
ethyl (8R)-6-amino-5,7,7-tricyano-8-(4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 23967264
ethyl 6-amino-5,7,7-tricyano-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 3154748

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,7S,8aR)-3-amino-7-tert-butyl-2,2,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]phenoxy]acetamide?
The IUPAC name of 2-[4-[(1S,7S,8aR)-3-amino-7-tert-butyl-2,2,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]phenoxy]acetamide (CID 1388133) is 2-[4-[(1S,7S,8aR)-3-amino-7-tert-butyl-2,2,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[(1S,7S,8aR)-3-amino-7-tert-butyl-2,2,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[(1S,7S,8aR)-3-amino-7-tert-butyl-2,2,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]phenoxy]acetamide is CC(C)(C)[C@H]1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(OCC(N)=O)cc3)[C@H]2C1.
What is the InChIKey of 2-[4-[(1S,7S,8aR)-3-amino-7-tert-butyl-2,2,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]phenoxy]acetamide?
The InChIKey is AHKCLKDMQLRBOW-XWFZLUIHSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-24(2,3)16-6-9-18-19(10-16)22(25(13-27,14-28)23(30)20(18)11-26)15-4-7-17(8-5-15)32-12-21(29)31/h4-5,7-9,16,19,22H,6,10,12,30H2,1-3H3,(H2,29,31)/t16-,19-,22+/m0/s1.
What are the key properties of 2-[4-[(1S,7S,8aR)-3-amino-7-tert-butyl-2,2,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]phenoxy]acetamide?
2-[4-[(1S,7S,8aR)-3-amino-7-tert-butyl-2,2,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]phenoxy]acetamide has a molecular weight of 429.52 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,7S,8aR)-3-amino-7-tert-butyl-2,2,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]phenoxy]acetamide is sourced from PubChem (CID 1388133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).