N-[2-[(2E)-2-[1-[4-[(2Z)-1-aminopenta-2,4-dien-2-yl]cyclohex-2-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[(3R)-3-(azet-3-yl)cyclohexa-1,5-dien-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine

C40H51N3 — CID 88933649

IUPACN-[2-[(2E)-2-[1-[4-[(2Z)-1-aminopenta-2,4-dien-2-yl]cyclohex-2-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[(3R)-3-(azet-3-yl)cyclohexa-1,5-dien-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
SMILESC=C/C=C(\CN)C1C=CC(/C(C)=C2\C=CCCC2C(CNC2C=CC3CCC=CC3C2)C2=C[C@H](C3=CN=C3)CC=C2)CC1
InChIInChI=1S/C40H51N3/c1-3-9-35(24-41)31-18-16-29(17-19-31)28(2)38-14-6-7-15-39(38)40(34-13-8-12-32(22-34)36-25-42-26-36)27-43-37-21-20-30-10-4-5-11-33(30)23-37/h3,5-6,8-9,11,13-14,16,18,20-22,25-26,29-33,37,39-40,43H,1,4,7,10,12,15,17,19,23-24,27,41H2,2H3/b35-9+,38-28+/t29?,30?,31?,32-,33?,37?,39?,40?/m1/s1
InChIKeyHHNJKFUAOSOSTF-KJKJADKFSA-N
MW573.87 g/mol
LogP8.51
Rot. Bonds10

About N-[2-[(2E)-2-[1-[4-[(2Z)-1-aminopenta-2,4-dien-2-yl]cyclohex-2-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[(3R)-3-(azet-3-yl)cyclohexa-1,5-dien-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine

N-[2-[(2E)-2-[1-[4-[(2Z)-1-aminopenta-2,4-dien-2-yl]cyclohex-2-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[(3R)-3-(azet-3-yl)cyclohexa-1,5-dien-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine (PubChem CID 88933649) has the molecular formula C40H51N3 and a molecular weight of 573.87 g/mol. Its IUPAC name is N-[2-[(2E)-2-[1-[4-[(2Z)-1-aminopenta-2,4-dien-2-yl]cyclohex-2-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[(3R)-3-(azet-3-yl)cyclohexa-1,5-dien-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine.

Molecular Properties

Compound NameN-[2-[(2E)-2-[1-[4-[(2Z)-1-aminopenta-2,4-dien-2-yl]cyclohex-2-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[(3R)-3-(azet-3-yl)cyclohexa-1,5-dien-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
PubChem CID88933649
Molecular FormulaC40H51N3
Molecular Weight573.87 g/mol
Exact Mass573.41
IUPAC NameN-[2-[(2E)-2-[1-[4-[(2Z)-1-aminopenta-2,4-dien-2-yl]cyclohex-2-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[(3R)-3-(azet-3-yl)cyclohexa-1,5-dien-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
SMILESC=C/C=C(\CN)C1C=CC(/C(C)=C2\C=CCCC2C(CNC2C=CC3CCC=CC3C2)C2=C[C@H](C3=CN=C3)CC=C2)CC1
InChIInChI=1S/C40H51N3/c1-3-9-35(24-41)31-18-16-29(17-19-31)28(2)38-14-6-7-15-39(38)40(34-13-8-12-32(22-34)36-25-42-26-36)27-43-37-21-20-30-10-4-5-11-33(30)23-37/h3,5-6,8-9,11,13-14,16,18,20-22,25-26,29-33,37,39-40,43H,1,4,7,10,12,15,17,19,23-24,27,41H2,2H3/b35-9+,38-28+/t29?,30?,31?,32-,33?,37?,39?,40?/m1/s1
InChIKeyHHNJKFUAOSOSTF-KJKJADKFSA-N
XLogP8.51
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.87
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[2-[(2E)-2-[1-[4-[(2Z)-1-aminopenta-2,4-dien-2-yl]cyclohex-2-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[(3R)-3-(azet-3-yl)cyclohexa-1,5-dien-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-[1-[4-[(2Z)-1-aminopenta-2,4-dien-2-yl]cyclohex-2-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[(3R)-3-(azet-3-yl)cyclohexa-1,5-dien-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
The IUPAC name of N-[2-[(2E)-2-[1-[4-[(2Z)-1-aminopenta-2,4-dien-2-yl]cyclohex-2-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[(3R)-3-(azet-3-yl)cyclohexa-1,5-dien-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine (CID 88933649) is N-[2-[(2E)-2-[1-[4-[(2Z)-1-aminopenta-2,4-dien-2-yl]cyclohex-2-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[(3R)-3-(azet-3-yl)cyclohexa-1,5-dien-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine.
What is the SMILES notation for N-[2-[(2E)-2-[1-[4-[(2Z)-1-aminopenta-2,4-dien-2-yl]cyclohex-2-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[(3R)-3-(azet-3-yl)cyclohexa-1,5-dien-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
The canonical SMILES for N-[2-[(2E)-2-[1-[4-[(2Z)-1-aminopenta-2,4-dien-2-yl]cyclohex-2-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[(3R)-3-(azet-3-yl)cyclohexa-1,5-dien-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine is C=C/C=C(\CN)C1C=CC(/C(C)=C2\C=CCCC2C(CNC2C=CC3CCC=CC3C2)C2=C[C@H](C3=CN=C3)CC=C2)CC1.
What is the InChIKey of N-[2-[(2E)-2-[1-[4-[(2Z)-1-aminopenta-2,4-dien-2-yl]cyclohex-2-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[(3R)-3-(azet-3-yl)cyclohexa-1,5-dien-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
The InChIKey is HHNJKFUAOSOSTF-KJKJADKFSA-N. The full InChI is InChI=1S/C40H51N3/c1-3-9-35(24-41)31-18-16-29(17-19-31)28(2)38-14-6-7-15-39(38)40(34-13-8-12-32(22-34)36-25-42-26-36)27-43-37-21-20-30-10-4-5-11-33(30)23-37/h3,5-6,8-9,11,13-14,16,18,20-22,25-26,29-33,37,39-40,43H,1,4,7,10,12,15,17,19,23-24,27,41H2,2H3/b35-9+,38-28+/t29?,30?,31?,32-,33?,37?,39?,40?/m1/s1.
What are the key properties of N-[2-[(2E)-2-[1-[4-[(2Z)-1-aminopenta-2,4-dien-2-yl]cyclohex-2-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[(3R)-3-(azet-3-yl)cyclohexa-1,5-dien-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
N-[2-[(2E)-2-[1-[4-[(2Z)-1-aminopenta-2,4-dien-2-yl]cyclohex-2-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[(3R)-3-(azet-3-yl)cyclohexa-1,5-dien-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine has a molecular weight of 573.87 g/mol, XLogP of 8.51, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-[1-[4-[(2Z)-1-aminopenta-2,4-dien-2-yl]cyclohex-2-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[(3R)-3-(azet-3-yl)cyclohexa-1,5-dien-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine is sourced from PubChem (CID 88933649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).