(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

C31H39N5O3 — CID 6552040

About (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

(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 (PubChem CID 6552040) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 6552040
• Molecular Formula: C31H39N5O3
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.31
• IUPAC Name: (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
• SMILES: CCOc1cc([C@@H]2[C@@H]3C[C@@H](C(C)(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OCCN1CCOCC1
• InChI: InChI=1S/C31H39N5O3/c1-5-38-27-16-21(6-9-26(27)39-15-12-36-10-13-37-14-11-36)28-24-17-22(30(2,3)4)7-8-23(24)25(18-32)29(35)31(28,19-33)20-34/h6,8-9,16,22,24,28H,5,7,10-15,17,35H2,1-4H3/t22-,24+,28+/m0/s1
• InChIKey: QMCBTWHJQCWRRN-ZQIDGUAPSA-N
• XLogP: 4.66
• TPSA: 128.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCOc1cc([C@@H]2[C@@H]3C[C@@H](C(C)(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OCCN1CCOCC1.

What is the InChIKey of (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?

The InChIKey is QMCBTWHJQCWRRN-ZQIDGUAPSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-5-38-27-16-21(6-9-26(27)39-15-12-36-10-13-37-14-11-36)28-24-17-22(30(2,3)4)7-8-23(24)25(18-32)29(35)31(28,19-33)20-34/h6,8-9,16,22,24,28H,5,7,10-15,17,35H2,1-4H3/t22-,24+,28+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 529.69 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 6552040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).